(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-39-((S)-2-((S)-2-acetamido-5-guanidinopentanamido)propanamido)-3-(((S)-1-amino-1-oxopropan-2-yl)carbamoyl)-15,27-bis(carboxymethyl)-9,21,33-tris(3-guanidinopropyl)-6,12,18,24,30,36-hexamethyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazahentetracontanedioic acid hydrochloride

Catalog No. :: ACPCXG639
CAS No. :: 2100275-49-6
Molecular Formula :: C66H114ClN29O25
Molecular Weight :: 1749.27

IUPAC Name:(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-39-((S)-2-((S)-2-acetamido-5-guanidinopentanamido)propanamido)-3-(((S)-1-amino-1-oxopropan-2-yl)carbamoyl)-15,27-bis(carboxymethyl)-9,21,33-tris(3-guanidinopropyl)-6,12,18,24,30,36-hexamethyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazahentetracontanedioic acid hydrochloride

(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-39-((S)-2-((S)-2-acetamido-5-guanidinopentanamido)propanamido)-3-(((S)-1-amino-1-oxopropan-2-yl)carbamoyl)-15,27-bis(carboxymethyl)-9,21,33-tris(3-guanidinopropyl)-6,12,18,24,30,36-hexamethyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazahentetracontanedioic acid hydrochloride structure diagram

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Product Information

Product Name	(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-39-((S)-2-((S)-2-acetamido-5-guanidinopentanamido)propanamido)-3-(((S)-1-amino-1-oxopropan-2-yl)carbamoyl)-15,27-bis(carboxymethyl)-9,21,33-tris(3-guanidinopropyl)-6,12,18,24,30,36-hexamethyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazahentetracontanedioic acid hydrochloride
IUPAC Name	(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-39-((S)-2-((S)-2-acetamido-5-guanidinopentanamido)propanamido)-3-(((S)-1-amino-1-oxopropan-2-yl)carbamoyl)-15,27-bis(carboxymethyl)-9,21,33-tris(3-guanidinopropyl)-6,12,18,24,30,36-hexamethyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazahentetracontanedioic acid hydrochloride
Molecular Formula	C66H114ClN29O25
Molecular Weight	1749.27
SMILES	CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(N)=O.Cl
InChI Key	PVSONEUSMDGDLQ-ZVJONXDSSA-N
Synonym	RAD16-I hydrochloride
CAS No.	2100275-49-6

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Synthetic Route by SureRoute

1. ACPCXG639 Molecular Building Block Synthetic Route

2. ACPCXG639 Molecular Building Block Synthetic Route

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RAD16-I

(S)-4-(((S)-1-Amino-3-hydroxy-1-oxopropan-2-yl)amino)-3-(2-((S)-2-(2-aminoacetamido)-5-guanidinopentanamido)acetamido)-4-oxobutanoic acid

2-((2S,5S)-5-(3-Aminopropyl)-3,6-dioxopiperazin-2-yl)acetic acid

(5S,11S,14S)-14-Amino-11-(carboxymethyl)-5-(3-guanidinopropyl)-15-hydroxy-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic acid

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