2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C30H37N3O8S — CID 89366192

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 89366192) has the molecular formula C30H37N3O8S and a molecular weight of 599.71 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 89366192
• Molecular Formula: C30H37N3O8S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.23
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: C=C1C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc21
• InChI: InChI=1S/C30H37N3O8S/c1-18(2)15-33(42(37,38)21-9-10-24-23(14-21)19(3)28(35)31-24)16-26(34)25(13-20-7-5-4-6-8-20)32-30(36)41-27-17-40-29-22(27)11-12-39-29/h4-10,14,18,22,25-27,29,34H,3,11-13,15-17H2,1-2H3,(H,31,35)(H,32,36)/t22?,25-,26+,27?,29?/m0/s1
• InChIKey: RINJPAVMGWEAOY-NJJRPMSOSA-N
• XLogP: 2.76
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 89366192) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is C=C1C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc21.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is RINJPAVMGWEAOY-NJJRPMSOSA-N. The full InChI is InChI=1S/C30H37N3O8S/c1-18(2)15-33(42(37,38)21-9-10-24-23(14-21)19(3)28(35)31-24)16-26(34)25(13-20-7-5-4-6-8-20)32-30(36)41-27-17-40-29-22(27)11-12-39-29/h4-10,14,18,22,25-27,29,34H,3,11-13,15-17H2,1-2H3,(H,31,35)(H,32,36)/t22?,25-,26+,27?,29?/m0/s1.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 599.71 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(3-methylidene-2-oxo-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 89366192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).