(1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide

C58H87N7O15S2 — CID 160950324

About (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide

(1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 160950324) has the molecular formula C58H87N7O15S2 and a molecular weight of 1186.50 g/mol. Its IUPAC name is (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide
• PubChem CID: 160950324
• Molecular Formula: C58H87N7O15S2
• Molecular Weight: 1186.50 g/mol
• Exact Mass: 1185.57
• IUPAC Name: (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide
• SMILES: C=CCCCCN(C)C(=O)C1CC2CC1C(=O)O2.C=CCCCCN(C)C(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](O)C[C@H]2C1=O
• InChI: InChI=1S/C23H35N3O6S.C21H31N3O6S.C14H21NO3/c1-4-6-7-8-11-26(3)21(29)19-13-16(27)12-18(19)20(28)24-23(14-15(23)5-2)22(30)25-33(31,32)17-9-10-17;1-24-9-5-3-2-4-6-13-12-21(13,20(28)23-31(29,30)15-7-8-15)22-18(26)16-10-14(25)11-17(16)19(24)27;1-3-4-5-6-7-15(2)13(16)11-8-10-9-12(11)14(17)18-10/h4-5,15-19,27H,1-2,6-14H2,3H3,(H,24,28)(H,25,30);4,6,13-17,25H,2-3,5,7-12H2,1H3,(H,22,26)(H,23,28);3,10-12H,1,4-9H2,2H3/b;6-4-;/t15-,16+,18-,19-,23-;13-,14+,16-,17-,21-;/m11./s1
• InChIKey: SVRBDRQBKOKESA-XDBMTFBQSA-N
• XLogP: 2.67
• TPSA: 312.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.50
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide?

The IUPAC name of (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide (CID 160950324) is (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide.

What is the SMILES notation for (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide?

The canonical SMILES for (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide is C=CCCCCN(C)C(=O)C1CC2CC1C(=O)O2.C=CCCCCN(C)C(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](O)C[C@H]2C1=O.

What is the InChIKey of (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide?

The InChIKey is SVRBDRQBKOKESA-XDBMTFBQSA-N. The full InChI is InChI=1S/C23H35N3O6S.C21H31N3O6S.C14H21NO3/c1-4-6-7-8-11-26(3)21(29)19-13-16(27)12-18(19)20(28)24-23(14-15(23)5-2)22(30)25-33(31,32)17-9-10-17;1-24-9-5-3-2-4-6-13-12-21(13,20(28)23-31(29,30)15-7-8-15)22-18(26)16-10-14(25)11-17(16)19(24)27;1-3-4-5-6-7-15(2)13(16)11-8-10-9-12(11)14(17)18-10/h4-5,15-19,27H,1-2,6-14H2,3H3,(H,24,28)(H,25,30);4,6,13-17,25H,2-3,5,7-12H2,1H3,(H,22,26)(H,23,28);3,10-12H,1,4-9H2,2H3/b;6-4-;/t15-,16+,18-,19-,23-;13-,14+,16-,17-,21-;/m11./s1.

What are the key properties of (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide?

(1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 1186.50 g/mol, XLogP of 2.67, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 160950324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).