N-[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]-N-(2-hydroxyethyl)carbamate

C34H46N3O12S- — CID 57368707

About N-[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]-N-(2-hydroxyethyl)carbamate

N-[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]-N-(2-hydroxyethyl)carbamate (PubChem CID 57368707) has the molecular formula C34H46N3O12S- and a molecular weight of 720.82 g/mol. Its IUPAC name is N-[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]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: N-[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]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 57368707
• Molecular Formula: C34H46N3O12S-
• Molecular Weight: 720.82 g/mol
• Exact Mass: 720.28
• IUPAC Name: N-[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]-N-(2-hydroxyethyl)carbamate
• SMILES: CC(C)(CCCN(CCO)C(=O)[O-])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
• InChI: InChI=1S/C34H47N3O12S/c1-34(2,12-6-13-36(14-15-38)33(41)42)21-37(50(43,44)24-9-10-28-29(18-24)48-22-47-28)19-27(39)26(17-23-7-4-3-5-8-23)35-32(40)49-30-20-46-31-25(30)11-16-45-31/h3-5,7-10,18,25-27,30-31,38-39H,6,11-17,19-22H2,1-2H3,(H,35,40)(H,41,42)/p-1/t25-,26-,27+,30-,31+/m0/s1
• InChIKey: ZQFVGJCGFFTVGT-JIPUOCAHSA-M
• XLogP: 1.31
• TPSA: 196.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.82
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[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]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of N-[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]-N-(2-hydroxyethyl)carbamate (CID 57368707) is N-[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]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for N-[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]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for N-[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]-N-(2-hydroxyethyl)carbamate is CC(C)(CCCN(CCO)C(=O)[O-])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.

What is the InChIKey of N-[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]-N-(2-hydroxyethyl)carbamate?

The InChIKey is ZQFVGJCGFFTVGT-JIPUOCAHSA-M. The full InChI is InChI=1S/C34H47N3O12S/c1-34(2,12-6-13-36(14-15-38)33(41)42)21-37(50(43,44)24-9-10-28-29(18-24)48-22-47-28)19-27(39)26(17-23-7-4-3-5-8-23)35-32(40)49-30-20-46-31-25(30)11-16-45-31/h3-5,7-10,18,25-27,30-31,38-39H,6,11-17,19-22H2,1-2H3,(H,35,40)(H,41,42)/p-1/t25-,26-,27+,30-,31+/m0/s1.

What are the key properties of N-[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]-N-(2-hydroxyethyl)carbamate?

N-[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]-N-(2-hydroxyethyl)carbamate has a molecular weight of 720.82 g/mol, XLogP of 1.31, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 57368707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).