1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea

C42H61N5O7S — CID 158730750

About 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea

1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea (PubChem CID 158730750) has the molecular formula C42H61N5O7S and a molecular weight of 780.05 g/mol. Its IUPAC name is 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea
• PubChem CID: 158730750
• Molecular Formula: C42H61N5O7S
• Molecular Weight: 780.05 g/mol
• Exact Mass: 779.43
• IUPAC Name: 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea
• SMILES: C#CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1ccccn1)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)CCC=C
• InChI: InChI=1S/C42H61N5O7S/c1-8-10-18-29(37(50)32(48)21-11-9-2)26-33(49)36-31-20-17-19-30(31)27-47(36)39(51)38(42(6)23-14-12-15-24-42)45-40(52)44-34(41(3,4)5)28-46(7)55(53,54)35-22-13-16-25-43-35/h1,9,13,16,22,25,29-31,34,36,38H,2,10-12,14-15,17-21,23-24,26-28H2,3-7H3,(H2,44,45,52)/t29?,30-,31-,34+,36-,38+/m0/s1
• InChIKey: ILBLCIZPVQNNPV-SIIVOPNUSA-N
• XLogP: 5.48
• TPSA: 162.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.05
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea?

The IUPAC name of 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea (CID 158730750) is 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea.

What is the SMILES notation for 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea?

The canonical SMILES for 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea is C#CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1ccccn1)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)CCC=C.

What is the InChIKey of 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea?

The InChIKey is ILBLCIZPVQNNPV-SIIVOPNUSA-N. The full InChI is InChI=1S/C42H61N5O7S/c1-8-10-18-29(37(50)32(48)21-11-9-2)26-33(49)36-31-20-17-19-30(31)27-47(36)39(51)38(42(6)23-14-12-15-24-42)45-40(52)44-34(41(3,4)5)28-46(7)55(53,54)35-22-13-16-25-43-35/h1,9,13,16,22,25,29-31,34,36,38H,2,10-12,14-15,17-21,23-24,26-28H2,3-7H3,(H2,44,45,52)/t29?,30-,31-,34+,36-,38+/m0/s1.

What are the key properties of 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea?

1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea has a molecular weight of 780.05 g/mol, XLogP of 5.48, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-[(3S,3aS,6aR)-3-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]urea is sourced from PubChem (CID 158730750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).