N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate

C33H47N4O9S- — CID 57362800

About N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate

N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 57362800) has the molecular formula C33H47N4O9S- and a molecular weight of 675.83 g/mol. Its IUPAC name is N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57362800
• Molecular Formula: C33H47N4O9S-
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.31
• IUPAC Name: N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: CNc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCCNC(=O)OC)c1
• InChI: InChI=1S/C33H48N4O9S/c1-33(2,15-9-16-35-31(39)44-4)22-36(47(42,43)25-13-8-12-24(19-25)34-3)20-29(38)27(18-23-10-6-5-7-11-23)37(32(40)41)28-21-46-30-26(28)14-17-45-30/h5-8,10-13,19,26-30,34,38H,9,14-18,20-22H2,1-4H3,(H,35,39)(H,40,41)/p-1/t26-,27-,28-,29+,30+/m0/s1
• InChIKey: NFWUEXJIKUFUAG-WQOITCGXSA-M
• XLogP: 2.26
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 57362800) is N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate is CNc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCCNC(=O)OC)c1.

What is the InChIKey of N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is NFWUEXJIKUFUAG-WQOITCGXSA-M. The full InChI is InChI=1S/C33H48N4O9S/c1-33(2,15-9-16-35-31(39)44-4)22-36(47(42,43)25-13-8-12-24(19-25)34-3)20-29(38)27(18-23-10-6-5-7-11-23)37(32(40)41)28-21-46-30-26(28)14-17-45-30/h5-8,10-13,19,26-30,34,38H,9,14-18,20-22H2,1-4H3,(H,35,39)(H,40,41)/p-1/t26-,27-,28-,29+,30+/m0/s1.

What are the key properties of N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 675.83 g/mol, XLogP of 2.26, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[[5-(methoxycarbonylamino)-2,2-dimethylpentyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57362800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).