N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide

C66H118N16O13 — CID 46883658

About N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide

N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide (PubChem CID 46883658) has the molecular formula C66H118N16O13 and a molecular weight of 1343.77 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide
• PubChem CID: 46883658
• Molecular Formula: C66H118N16O13
• Molecular Weight: 1343.77 g/mol
• Exact Mass: 1342.91
• IUPAC Name: N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide
• SMILES: CCC(C)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C66H118N16O13/c1-7-42(4)23-11-12-31-54(85)73-46(26-13-18-33-67)61(90)82-56(44(6)84)66(95)78-49(29-16-21-36-70)58(87)77-51-32-38-72-65(94)55(43(5)83)81-62(91)50(30-17-22-37-71)75-57(86)47(27-14-19-34-68)76-63(92)52(39-41(2)3)79-64(93)53(40-45-24-9-8-10-25-45)80-59(88)48(74-60(51)89)28-15-20-35-69/h8-10,24-25,41-44,46-53,55-56,83-84H,7,11-23,26-40,67-71H2,1-6H3,(H,72,94)(H,73,85)(H,74,89)(H,75,86)(H,76,92)(H,77,87)(H,78,95)(H,79,93)(H,80,88)(H,81,91)(H,82,90)/t42?,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,55+,56+/m1/s1
• InChIKey: GENGXRCPLDUPFQ-OMWLLSHESA-N
• XLogP: -1.34
• TPSA: 490.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.77
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide?

The IUPAC name of N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide (CID 46883658) is N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide.

What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide?

The canonical SMILES for N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide is CCC(C)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O.

What is the InChIKey of N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide?

The InChIKey is GENGXRCPLDUPFQ-OMWLLSHESA-N. The full InChI is InChI=1S/C66H118N16O13/c1-7-42(4)23-11-12-31-54(85)73-46(26-13-18-33-67)61(90)82-56(44(6)84)66(95)78-49(29-16-21-36-70)58(87)77-51-32-38-72-65(94)55(43(5)83)81-62(91)50(30-17-22-37-71)75-57(86)47(27-14-19-34-68)76-63(92)52(39-41(2)3)79-64(93)53(40-45-24-9-8-10-25-45)80-59(88)48(74-60(51)89)28-15-20-35-69/h8-10,24-25,41-44,46-53,55-56,83-84H,7,11-23,26-40,67-71H2,1-6H3,(H,72,94)(H,73,85)(H,74,89)(H,75,86)(H,76,92)(H,77,87)(H,78,95)(H,79,93)(H,80,88)(H,81,91)(H,82,90)/t42?,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,55+,56+/m1/s1.

What are the key properties of N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide?

N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide has a molecular weight of 1343.77 g/mol, XLogP of -1.34, 39 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide is sourced from PubChem (CID 46883658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).