N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate

C35H47N4O12S- — CID 57366268

About N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate

N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 57366268) has the molecular formula C35H47N4O12S- and a molecular weight of 747.84 g/mol. Its IUPAC name is N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 57366268
• Molecular Formula: C35H47N4O12S-
• Molecular Weight: 747.84 g/mol
• Exact Mass: 747.29
• IUPAC Name: N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate
• SMILES: CN(CC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2)C(=O)[O-]
• InChI: InChI=1S/C35H48N4O12S/c1-35(2,13-7-14-36-31(41)19-38(3)34(43)44)21-39(52(45,46)24-10-11-28-29(17-24)50-22-49-28)18-27(40)26(16-23-8-5-4-6-9-23)37-33(42)51-30-20-48-32-25(30)12-15-47-32/h4-6,8-11,17,25-27,30,32,40H,7,12-16,18-22H2,1-3H3,(H,36,41)(H,37,42)(H,43,44)/p-1/t25-,26-,27+,30-,32+/m0/s1
• InChIKey: FRWXVBSVLWYHRX-LHUZQKNCSA-M
• XLogP: 1.06
• TPSA: 205.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.84
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate (CID 57366268) is N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2)C(=O)[O-].

What is the InChIKey of N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is FRWXVBSVLWYHRX-LHUZQKNCSA-M. The full InChI is InChI=1S/C35H48N4O12S/c1-35(2,13-7-14-36-31(41)19-38(3)34(43)44)21-39(52(45,46)24-10-11-28-29(17-24)50-22-49-28)18-27(40)26(16-23-8-5-4-6-9-23)37-33(42)51-30-20-48-32-25(30)12-15-47-32/h4-6,8-11,17,25-27,30,32,40H,7,12-16,18-22H2,1-3H3,(H,36,41)(H,37,42)(H,43,44)/p-1/t25-,26-,27+,30-,32+/m0/s1.

What are the key properties of N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate?

N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 747.84 g/mol, XLogP of 1.06, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 57366268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).