U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C125H204N40O40
Molecular Weight 2907.2013
Optical Activity UNSPECIFIED
Defined Stereocenters 28 / 28
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AC-625

SMILES

CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(N)=O

InChI

InChIKey=SAEXTVLMEQSNGR-DSJHOCTJSA-N
InChI=1S/C125H204N40O40/c1-54(2)44-77(153-102(185)70(22-18-40-138-123(132)133)145-104(187)73(34-37-86(126)174)150-118(201)95(61(13)167)161-101(184)59(11)142-65(17)171)108(191)143-60(12)100(183)152-80(49-88(128)176)110(193)147-75(36-39-92(180)181)105(188)155-79(46-56(5)6)111(194)160-94(58(9)10)117(200)149-71(23-19-41-139-124(134)135)103(186)154-78(45-55(3)4)109(192)146-74(35-38-87(127)175)107(190)163-98(64(16)170)121(204)158-83(48-67-28-32-69(173)33-29-67)122(205)165-43-21-25-85(165)115(198)148-72(24-20-42-140-125(136)137)106(189)162-97(63(15)169)120(203)157-82(51-90(130)178)112(195)159-93(57(7)8)116(199)141-52-91(179)144-84(53-166)114(197)156-81(50-89(129)177)113(196)164-96(62(14)168)119(202)151-76(99(131)182)47-66-26-30-68(172)31-27-66/h26-33,54-64,70-85,93-98,166-170,172-173H,18-25,34-53H2,1-17H3,(H2,126,174)(H2,127,175)(H2,128,176)(H2,129,177)(H2,130,178)(H2,131,182)(H,141,199)(H,142,171)(H,143,191)(H,144,179)(H,145,187)(H,146,192)(H,147,193)(H,148,198)(H,149,200)(H,150,201)(H,151,202)(H,152,183)(H,153,185)(H,154,186)(H,155,188)(H,156,197)(H,157,203)(H,158,204)(H,159,195)(H,160,194)(H,161,184)(H,162,189)(H,163,190)(H,164,196)(H,180,181)(H4,132,133,138)(H4,134,135,139)(H4,136,137,140)/t59-,60-,61+,62+,63+,64+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,93-,94-,95-,96-,97-,98-/m0/s1

HIDE SMILES / InChI

Molecular Formula C125H204N40O40
Molecular Weight 2907.2013
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 28 / 28
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:47:39 GMT 2023
Edited
by admin
on Fri Dec 15 15:47:39 GMT 2023
Record UNII
Y364EN7XZF
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AC-625
Code English
N-ACETYL-L-ALANYL-L-THREONYL-L-GLUTAMINYL-L-ARGINYL-L-LEUCYL-L-ALANYL-L-ASPARAGINYL-L-.ALPHA.-GLUTAMYL-L-LEUCYL-L-VALYL-L-ARGINYL-L-LEUCYL-L-GLUTAMINYL-L-THREONYL-L-TYROSYL-L-PROLYL-L-ARGINYL-L-THREONYL-L-ASPARAGINYL-L-VALYLGLYCYL-L-SERYL-L-ASPARAGINYL-L
Systematic Name English
AC625
Common Name English
AC-ALA-THR-GLN-ARG-LEU-ALA-ASN-GLU-LEU-VAL-ARG-LEU-GLN-THR-TYR-PRO-ARG-THR-ASN-VAL-GLY-SER-ASN-THR-TYR-NH2
Common Name English
Code System Code Type Description
PUBCHEM
155491128
Created by admin on Fri Dec 15 15:47:39 GMT 2023 , Edited by admin on Fri Dec 15 15:47:39 GMT 2023
PRIMARY PUBCHEM
FDA UNII
Y364EN7XZF
Created by admin on Fri Dec 15 15:47:39 GMT 2023 , Edited by admin on Fri Dec 15 15:47:39 GMT 2023
PRIMARY
CAS
163860-09-1
Created by admin on Fri Dec 15 15:47:39 GMT 2023 , Edited by admin on Fri Dec 15 15:47:39 GMT 2023
PRIMARY