N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C37H46N3O12S2- — CID 57363559

About N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57363559) has the molecular formula C37H46N3O12S2- and a molecular weight of 788.92 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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57363559
• Molecular Formula: C37H46N3O12S2-
• Molecular Weight: 788.92 g/mol
• Exact Mass: 788.25
• IUPAC Name: N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)NCCC(C)(C)CN(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CO[C@H]3OCC[C@H]32)S(=O)(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C37H47N3O12S2/c1-37(2,16-17-38-53(44,45)27-11-9-26(48-3)10-12-27)23-39(54(46,47)28-13-14-33-34(20-28)52-24-51-33)21-32(41)30(19-25-7-5-4-6-8-25)40(36(42)43)31-22-50-35-29(31)15-18-49-35/h4-14,20,29-32,35,38,41H,15-19,21-24H2,1-3H3,(H,42,43)/p-1/t29-,30-,31-,32+,35+/m0/s1
• InChIKey: LAYBGJLBWPHZMT-NRNQRDPXSA-M
• XLogP: 2.19
• TPSA: 193.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.92
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57363559) is N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)NCCC(C)(C)CN(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CO[C@H]3OCC[C@H]32)S(=O)(=O)c2ccc3c(c2)OCO3)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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is LAYBGJLBWPHZMT-NRNQRDPXSA-M. The full InChI is InChI=1S/C37H47N3O12S2/c1-37(2,16-17-38-53(44,45)27-11-9-26(48-3)10-12-27)23-39(54(46,47)28-13-14-33-34(20-28)52-24-51-33)21-32(41)30(19-25-7-5-4-6-8-25)40(36(42)43)31-22-50-35-29(31)15-18-49-35/h4-14,20,29-32,35,38,41H,15-19,21-24H2,1-3H3,(H,42,43)/p-1/t29-,30-,31-,32+,35+/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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 788.92 g/mol, XLogP of 2.19, 17 rotatable bonds, 2 hydrogen bond donors, and 12 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-[1,3-benzodioxol-5-ylsulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57363559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).