2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C30H35N3O7S — CID 10099772

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 10099772) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 10099772
• Molecular Formula: C30H35N3O7S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.22
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COC3OCCC23)cc1
• InChI: InChI=1S/C30H35N3O7S/c31-23-11-13-24(14-12-23)41(36,37)33(18-22-9-5-2-6-10-22)19-27(34)26(17-21-7-3-1-4-8-21)32-30(35)40-28-20-39-29-25(28)15-16-38-29/h1-14,25-29,34H,15-20,31H2,(H,32,35)/t25?,26-,27+,28?,29?/m0/s1
• InChIKey: WOXLFHHATOPRGU-BBJHSNORSA-N
• XLogP: 2.92
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 10099772) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COC3OCCC23)cc1.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is WOXLFHHATOPRGU-BBJHSNORSA-N. The full InChI is InChI=1S/C30H35N3O7S/c31-23-11-13-24(14-12-23)41(36,37)33(18-22-9-5-2-6-10-22)19-27(34)26(17-21-7-3-1-4-8-21)32-30(35)40-28-20-39-29-25(28)15-16-38-29/h1-14,25-29,34H,15-20,31H2,(H,32,35)/t25?,26-,27+,28?,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)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 581.69 g/mol, XLogP of 2.92, 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)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10099772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).