(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene

C102H110F6N12O17 — CID 163632724

About (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene

(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene (PubChem CID 163632724) has the molecular formula C102H110F6N12O17 and a molecular weight of 1890.06 g/mol. Its IUPAC name is (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene.

Molecular Properties

• Compound Name: (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene
• PubChem CID: 163632724
• Molecular Formula: C102H110F6N12O17
• Molecular Weight: 1890.06 g/mol
• Exact Mass: 1888.80
• IUPAC Name: (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(O)C(=O)NCc3ccccc3)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCCC3=O)CC4(F)F)cc12.[C-]#[N+]Cc1ccccc1
• InChI: InChI=1S/C34H38F2N4O6.C34H36F2N4O6.C26H29F2N3O5.C8H7N/c2*1-46-28-13-7-11-23-22(28)15-25(38-23)32(45)40-19-33(18-34(33,35)36)16-26(40)30(43)39-24(14-21-10-5-6-12-27(21)41)29(42)31(44)37-17-20-8-3-2-4-9-20;1-36-22-8-4-6-18-17(22)10-19(30-18)24(35)31-14-25(13-26(25,27)28)11-20(31)23(34)29-16(12-32)9-15-5-2-3-7-21(15)33;1-9-7-8-5-3-2-4-6-8/h2-4,7-9,11,13,15,21,24,26,29,38,42H,5-6,10,12,14,16-19H2,1H3,(H,37,44)(H,39,43);2-4,7-9,11,13,15,21,24,26,38H,5-6,10,12,14,16-19H2,1H3,(H,37,44)(H,39,43);4,6,8,10,12,15-16,20,30H,2-3,5,7,9,11,13-14H2,1H3,(H,29,34);2-6H,7H2/t21-,24-,26-,29?,33-;21-,24-,26-,33-;15-,16-,20-,25-;/m000./s1
• InChIKey: YVDFCKFSYLQOGZ-CJYAKJFFSA-N
• XLogP: 13.02
• TPSA: 391.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1890.06
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene?

The IUPAC name of (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene (CID 163632724) is (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene.

What is the SMILES notation for (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene?

The canonical SMILES for (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene is COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(O)C(=O)NCc3ccccc3)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCCC3=O)CC4(F)F)cc12.[C-]#[N+]Cc1ccccc1.

What is the InChIKey of (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene?

The InChIKey is YVDFCKFSYLQOGZ-CJYAKJFFSA-N. The full InChI is InChI=1S/C34H38F2N4O6.C34H36F2N4O6.C26H29F2N3O5.C8H7N/c2*1-46-28-13-7-11-23-22(28)15-25(38-23)32(45)40-19-33(18-34(33,35)36)16-26(40)30(43)39-24(14-21-10-5-6-12-27(21)41)29(42)31(44)37-17-20-8-3-2-4-9-20;1-36-22-8-4-6-18-17(22)10-19(30-18)24(35)31-14-25(13-26(25,27)28)11-20(31)23(34)29-16(12-32)9-15-5-2-3-7-21(15)33;1-9-7-8-5-3-2-4-6-8/h2-4,7-9,11,13,15,21,24,26,29,38,42H,5-6,10,12,14,16-19H2,1H3,(H,37,44)(H,39,43);2-4,7-9,11,13,15,21,24,26,38H,5-6,10,12,14,16-19H2,1H3,(H,37,44)(H,39,43);4,6,8,10,12,15-16,20,30H,2-3,5,7,9,11,13-14H2,1H3,(H,29,34);2-6H,7H2/t21-,24-,26-,29?,33-;21-,24-,26-,33-;15-,16-,20-,25-;/m000./s1.

What are the key properties of (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene?

(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene has a molecular weight of 1890.06 g/mol, XLogP of 13.02, 28 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene is sourced from PubChem (CID 163632724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).