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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C38H53N4O10S- — CID 57365661

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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57365661) has the molecular formula C38H53N4O10S- and a molecular weight of 757.93 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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57365661
• Molecular Formula: C38H53N4O10S-
• Molecular Weight: 757.93 g/mol
• Exact Mass: 757.35
• 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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCCCNC(=O)N1CCCC1)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H54N4O10S/c1-38(2,16-7-4-8-17-39-36(44)40-18-9-10-19-40)25-41(53(47,48)28-13-14-33-34(22-28)52-26-51-33)23-32(43)30(21-27-11-5-3-6-12-27)42(37(45)46)31-24-50-35-29(31)15-20-49-35/h3,5-6,11-14,22,29-32,35,43H,4,7-10,15-21,23-26H2,1-2H3,(H,39,44)(H,45,46)/p-1/t29-,30-,31-,32+,35+/m0/s1
• InChIKey: GPGMFGSRIOKJKQ-NRNQRDPXSA-M
• XLogP: 3.18
• TPSA: 170.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.93
LogP ≤ 5	3.18
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-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57365661) 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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCCCNC(=O)N1CCCC1)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is GPGMFGSRIOKJKQ-NRNQRDPXSA-M. The full InChI is InChI=1S/C38H54N4O10S/c1-38(2,16-7-4-8-17-39-36(44)40-18-9-10-19-40)25-41(53(47,48)28-13-14-33-34(22-28)52-26-51-33)23-32(43)30(21-27-11-5-3-6-12-27)42(37(45)46)31-24-50-35-29(31)15-20-49-35/h3,5-6,11-14,22,29-32,35,43H,4,7-10,15-21,23-26H2,1-2H3,(H,39,44)(H,45,46)/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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]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-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 757.93 g/mol, XLogP of 3.18, 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-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57365661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).