N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C35H50N3O10S- — CID 57363715

About N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-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-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57363715) has the molecular formula C35H50N3O10S- and a molecular weight of 704.86 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-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-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-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57363715
• Molecular Formula: C35H50N3O10S-
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.32
• IUPAC Name: N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1cccc(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(C)C)c1
• InChI: InChI=1S/C35H51N3O10S/c1-24(2)48-33(40)36-17-10-16-35(3,4)23-37(49(43,44)27-14-9-13-26(20-27)45-5)21-31(39)29(19-25-11-7-6-8-12-25)38(34(41)42)30-22-47-32-28(30)15-18-46-32/h6-9,11-14,20,24,28-32,39H,10,15-19,21-23H2,1-5H3,(H,36,40)(H,41,42)/p-1/t28-,29-,30-,31+,32+/m0/s1
• InChIKey: UJBMSWAQTMTIEE-WTOCPUKLSA-M
• XLogP: 3.01
• TPSA: 167.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
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)-4-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-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-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57363715) is N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-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-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-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-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1cccc(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(C)C)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)-4-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is UJBMSWAQTMTIEE-WTOCPUKLSA-M. The full InChI is InChI=1S/C35H51N3O10S/c1-24(2)48-33(40)36-17-10-16-35(3,4)23-37(49(43,44)27-14-9-13-26(20-27)45-5)21-31(39)29(19-25-11-7-6-8-12-25)38(34(41)42)30-22-47-32-28(30)15-18-46-32/h6-9,11-14,20,24,28-32,39H,10,15-19,21-23H2,1-5H3,(H,36,40)(H,41,42)/p-1/t28-,29-,30-,31+,32+/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-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-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-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 704.86 g/mol, XLogP of 3.01, 17 rotatable bonds, 2 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-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57363715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).