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

C33H47N4O9S- — CID 57361105

About N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57361105) 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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57361105
• 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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCOC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C33H48N4O9S/c1-4-44-31(39)35-17-8-16-33(2,3)22-36(47(42,43)25-13-11-24(34)12-14-25)20-29(38)27(19-23-9-6-5-7-10-23)37(32(40)41)28-21-46-30-26(28)15-18-45-30/h5-7,9-14,26-30,38H,4,8,15-22,34H2,1-3H3,(H,35,39)(H,40,41)/p-1/t26-,27-,28-,29+,30+/m0/s1
• InChIKey: RZUNWRFXLSUWHK-WQOITCGXSA-M
• XLogP: 2.19
• TPSA: 183.79 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	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57361105) is N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCOC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1.

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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is RZUNWRFXLSUWHK-WQOITCGXSA-M. The full InChI is InChI=1S/C33H48N4O9S/c1-4-44-31(39)35-17-8-16-33(2,3)22-36(47(42,43)25-13-11-24(34)12-14-25)20-29(38)27(19-23-9-6-5-7-10-23)37(32(40)41)28-21-46-30-26(28)15-18-45-30/h5-7,9-14,26-30,38H,4,8,15-22,34H2,1-3H3,(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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 675.83 g/mol, XLogP of 2.19, 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)-4-[(4-aminophenyl)sulfonyl-[5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57361105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).