P-SCN-BN-PCTA

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H29N5O6S
Molecular Weight	527.593
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)CN1CCN(CC(O)=O)CC2=NC(CN(CC(O)=O)[C@@H](CC3=CC=C(C=C3)N=C=S)C1)=CC=C2

InChI

InChIKey=FSOBASOXWBKMSC-QFIPXVFZSA-N

InChI=1S/C25H29N5O6S/c31-23(32)14-28-8-9-29(15-24(33)34)13-22(10-18-4-6-19(7-5-18)26-17-37)30(16-25(35)36)12-21-3-1-2-20(11-28)27-21/h1-7,22H,8-16H2,(H,31,32)(H,33,34)(H,35,36)/t22-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C25H29N5O6S
Molecular Weight	527.593
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 22:34:11 GMT 2025` Edited by `admin` on `Tue Apr 01 22:34:11 GMT 2025`
Record UNII	79XFT02E12
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

P-SCN-BN-PCTA

Common Name

English

(4S)-4-((4-ISOTHIOCYANATOPHENYL)METHYL)-3,6,9,15-TETRAAZABICYCLO(9.3.1)PENTADECA-1(15),11,13-TRIENE-3,6,9-TRIACETIC ACID

Preferred Name

English

3,6,9,15-TETRAAZABICYCLO(9.3.1)PENTADECA-1(15),11,13-TRIENE-3,6,9-TRIACETIC ACID, 4-((4-ISOTHIOCYANATOPHENYL)METHYL)-, (4S)-

Systematic Name

English

Code System Code Type Description

CAS

949147-44-8

Created by admin on Tue Apr 01 22:34:11 GMT 2025 , Edited by admin on Tue Apr 01 22:34:11 GMT 2025

PRIMARY

FDA UNII

79XFT02E12

Created by admin on Tue Apr 01 22:34:11 GMT 2025 , Edited by admin on Tue Apr 01 22:34:11 GMT 2025

PRIMARY

PUBCHEM

57345633

Created by admin on Tue Apr 01 22:34:11 GMT 2025 , Edited by admin on Tue Apr 01 22:34:11 GMT 2025

PRIMARY