(2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide

C43H74N14O11 — CID 10772239

About (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide

(2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide (PubChem CID 10772239) has the molecular formula C43H74N14O11 and a molecular weight of 963.15 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide
• PubChem CID: 10772239
• Molecular Formula: C43H74N14O11
• Molecular Weight: 963.15 g/mol
• Exact Mass: 962.57
• IUPAC Name: (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C43H74N14O11/c1-22(2)20-31-40(65)53-27(11-16-45)36(61)52-29(13-18-47)39(64)57-34(24(4)59)43(68)49-19-14-30(54-42(67)33(48)23(3)58)38(63)51-26(10-15-44)35(60)50-28(12-17-46)37(62)56-32(41(66)55-31)21-25-8-6-5-7-9-25/h5-9,22-24,26-34,58-59H,10-21,44-48H2,1-4H3,(H,49,68)(H,50,60)(H,51,63)(H,52,61)(H,53,65)(H,54,67)(H,55,66)(H,56,62)(H,57,64)/t23-,24-,26+,27+,28+,29+,30+,31+,32-,33+,34+/m1/s1
• InChIKey: SEMOXGWYACKJJD-QWDNBKTCSA-N
• XLogP: -6.84
• TPSA: 432.46 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.15
LogP ≤ 5	-6.84
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide?

The IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide (CID 10772239) is (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide.

What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide?

The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide?

The InChIKey is SEMOXGWYACKJJD-QWDNBKTCSA-N. The full InChI is InChI=1S/C43H74N14O11/c1-22(2)20-31-40(65)53-27(11-16-45)36(61)52-29(13-18-47)39(64)57-34(24(4)59)43(68)49-19-14-30(54-42(67)33(48)23(3)58)38(63)51-26(10-15-44)35(60)50-28(12-17-46)37(62)56-32(41(66)55-31)21-25-8-6-5-7-9-25/h5-9,22-24,26-34,58-59H,10-21,44-48H2,1-4H3,(H,49,68)(H,50,60)(H,51,63)(H,52,61)(H,53,65)(H,54,67)(H,55,66)(H,56,62)(H,57,64)/t23-,24-,26+,27+,28+,29+,30+,31+,32-,33+,34+/m1/s1.

What are the key properties of (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide?

(2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide has a molecular weight of 963.15 g/mol, XLogP of -6.84, 16 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide is sourced from PubChem (CID 10772239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).