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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate

C34H46N3O11S- — CID 57366558

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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate

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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate (PubChem CID 57366558) has the molecular formula C34H46N3O11S- and a molecular weight of 704.82 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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate.

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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate
• PubChem CID: 57366558
• Molecular Formula: C34H46N3O11S-
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.29
• 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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate
• SMILES: CN(CCCC(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)c1cccc2c1OCCO2)C(=O)[O-]
• InChI: InChI=1S/C34H47N3O11S/c1-34(2,14-8-15-36(3)33(40)41)22-37(49(42,43)29-12-7-11-27-30(29)45-18-17-44-27)20-26(38)25(19-23-9-5-4-6-10-23)35-32(39)48-28-21-47-31-24(28)13-16-46-31/h4-7,9-12,24-26,28,31,38H,8,13-22H2,1-3H3,(H,35,39)(H,40,41)/p-1/t24-,25-,26+,28-,31+/m0/s1
• InChIKey: MIEDHPAQQCYVLP-QBZVEMMWSA-M
• XLogP: 1.99
• TPSA: 176.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate?

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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate (CID 57366558) 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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate.

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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate?

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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate is CN(CCCC(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)c1cccc2c1OCCO2)C(=O)[O-].

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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate?

The InChIKey is MIEDHPAQQCYVLP-QBZVEMMWSA-M. The full InChI is InChI=1S/C34H47N3O11S/c1-34(2,14-8-15-36(3)33(40)41)22-37(49(42,43)29-12-7-11-27-30(29)45-18-17-44-27)20-26(38)25(19-23-9-5-4-6-10-23)35-32(39)48-28-21-47-31-24(28)13-16-46-31/h4-7,9-12,24-26,28,31,38H,8,13-22H2,1-3H3,(H,35,39)(H,40,41)/p-1/t24-,25-,26+,28-,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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate?

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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate has a molecular weight of 704.82 g/mol, XLogP of 1.99, 15 rotatable bonds, 2 hydrogen bond donors, and 11 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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]-N-methylcarbamate is sourced from PubChem (CID 57366558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).