6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

C85H137N9O17S — CID 161299254

About 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (PubChem CID 161299254) has the molecular formula C85H137N9O17S and a molecular weight of 1589.14 g/mol. Its IUPAC name is 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
• PubChem CID: 161299254
• Molecular Formula: C85H137N9O17S
• Molecular Weight: 1589.14 g/mol
• Exact Mass: 1587.99
• IUPAC Name: 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
• SMILES: CCC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(SCCCCCC(=O)NCCCCCN)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C50H75N3O10.C35H62N6O7S/c1-13-34(7)46(51(9)48(57)39(31(2)3)28-42(55)45(32(4)5)52(10)50(60)63-30-37-23-21-33(6)22-24-37)43(61-11)29-44(56)53-25-17-20-40(53)47(62-12)35(8)41(54)27-38(49(58)59)26-36-18-15-14-16-19-36;1-4-27(42)26(15-14-20-39-35(37)48)23-28(43)33(25(2)3)40-31(45)17-8-5-12-21-41-32(46)24-29(34(41)47)49-22-13-6-9-16-30(44)38-19-11-7-10-18-36/h14-16,18-19,21-24,31-32,34-35,38-40,43,45-47H,13,17,20,25-30H2,1-12H3,(H,58,59);25-26,29,33H,4-24,36H2,1-3H3,(H,38,44)(H,40,45)(H3,37,39,48)/t34-,35-,38+,39-,40-,43+,45-,46-,47+;26-,29?,33+/m01/s1
• InChIKey: VHJSLXHQPQEHLH-NNEHGRHUSA-N
• XLogP: 11.00
• TPSA: 370.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 54
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1589.14
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The IUPAC name of 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (CID 161299254) is 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The canonical SMILES for 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is CCC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(SCCCCCC(=O)NCCCCCN)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(C)cc1)C(C)C.

What is the InChIKey of 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The InChIKey is VHJSLXHQPQEHLH-NNEHGRHUSA-N. The full InChI is InChI=1S/C50H75N3O10.C35H62N6O7S/c1-13-34(7)46(51(9)48(57)39(31(2)3)28-42(55)45(32(4)5)52(10)50(60)63-30-37-23-21-33(6)22-24-37)43(61-11)29-44(56)53-25-17-20-40(53)47(62-12)35(8)41(54)27-38(49(58)59)26-36-18-15-14-16-19-36;1-4-27(42)26(15-14-20-39-35(37)48)23-28(43)33(25(2)3)40-31(45)17-8-5-12-21-41-32(46)24-29(34(41)47)49-22-13-6-9-16-30(44)38-19-11-7-10-18-36/h14-16,18-19,21-24,31-32,34-35,38-40,43,45-47H,13,17,20,25-30H2,1-12H3,(H,58,59);25-26,29,33H,4-24,36H2,1-3H3,(H,38,44)(H,40,45)(H3,37,39,48)/t34-,35-,38+,39-,40-,43+,45-,46-,47+;26-,29?,33+/m01/s1.

What are the key properties of 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid has a molecular weight of 1589.14 g/mol, XLogP of 11.00, 54 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 161299254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).