(3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid

C60H103N17O16 — CID 164612466

About (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid

(3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 164612466) has the molecular formula C60H103N17O16 and a molecular weight of 1318.59 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 164612466
• Molecular Formula: C60H103N17O16
• Molecular Weight: 1318.59 g/mol
• Exact Mass: 1317.78
• IUPAC Name: (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)OC(=O)[C@@H](N)CC(=O)O
• InChI: InChI=1S/C60H103N17O16/c1-7-33(4)13-11-12-16-46(79)68-38(17-23-61)54(86)77-49(35(6)93-60(92)37(66)31-47(80)81)59(91)73-41(20-26-64)51(83)72-43-22-28-67-58(90)48(34(5)78)76-55(87)42(21-27-65)70-50(82)39(18-24-62)71-56(88)44(29-32(2)3)74-57(89)45(30-36-14-9-8-10-15-36)75-52(84)40(19-25-63)69-53(43)85/h8-10,14-15,32-35,37-45,48-49,78H,7,11-13,16-31,61-66H2,1-6H3,(H,67,90)(H,68,79)(H,69,85)(H,70,82)(H,71,88)(H,72,83)(H,73,91)(H,74,89)(H,75,84)(H,76,87)(H,77,86)(H,80,81)/t33-,34+,35+,37-,38-,39-,40-,41-,42-,43-,44-,45+,48-,49-/m0/s1
• InChIKey: IRZARUPAIGVIKO-UURILKOHSA-N
• XLogP: -5.89
• TPSA: 560.05 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.59
LogP ≤ 5	-5.89
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid (CID 164612466) is (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid is CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)OC(=O)[C@@H](N)CC(=O)O.

What is the InChIKey of (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is IRZARUPAIGVIKO-UURILKOHSA-N. The full InChI is InChI=1S/C60H103N17O16/c1-7-33(4)13-11-12-16-46(79)68-38(17-23-61)54(86)77-49(35(6)93-60(92)37(66)31-47(80)81)59(91)73-41(20-26-64)51(83)72-43-22-28-67-58(90)48(34(5)78)76-55(87)42(21-27-65)70-50(82)39(18-24-62)71-56(88)44(29-32(2)3)74-57(89)45(30-36-14-9-8-10-15-36)75-52(84)40(19-25-63)69-53(43)85/h8-10,14-15,32-35,37-45,48-49,78H,7,11-13,16-31,61-66H2,1-6H3,(H,67,90)(H,68,79)(H,69,85)(H,70,82)(H,71,88)(H,72,83)(H,73,91)(H,74,89)(H,75,84)(H,76,87)(H,77,86)(H,80,81)/t33-,34+,35+,37-,38-,39-,40-,41-,42-,43-,44-,45+,48-,49-/m0/s1.

What are the key properties of (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid?

(3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 1318.59 g/mol, XLogP of -5.89, 33 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-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]butan-2-yl]amino]-4-oxobutan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 164612466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).