methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate

C33H47N3O10S — CID 67091466

About methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate

methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate (PubChem CID 67091466) has the molecular formula C33H47N3O10S and a molecular weight of 677.82 g/mol. Its IUPAC name is methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate
• PubChem CID: 67091466
• Molecular Formula: C33H47N3O10S
• Molecular Weight: 677.82 g/mol
• Exact Mass: 677.30
• IUPAC Name: methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate
• SMILES: COC(=O)NCCCC(C)(C)CC(N)([C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C33H47N3O10S/c1-32(2,16-8-17-35-30(38)43-4)21-33(34,47(40,41)24-13-11-23(42-3)12-14-24)28(37)26(19-22-9-6-5-7-10-22)36-31(39)46-27-20-45-29-25(27)15-18-44-29/h5-7,9-14,25-29,37H,8,15-21,34H2,1-4H3,(H,35,38)(H,36,39)/t25-,26+,27-,28-,29+,33?/m1/s1
• InChIKey: SKPXMFAFKPQPDO-SJYCVRNXSA-N
• XLogP: 3.14
• TPSA: 184.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate?

The IUPAC name of methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate (CID 67091466) is methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate.

What is the SMILES notation for methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate?

The canonical SMILES for methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate is COC(=O)NCCCC(C)(C)CC(N)([C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate?

The InChIKey is SKPXMFAFKPQPDO-SJYCVRNXSA-N. The full InChI is InChI=1S/C33H47N3O10S/c1-32(2,16-8-17-35-30(38)43-4)21-33(34,47(40,41)24-13-11-23(42-3)12-14-24)28(37)26(19-22-9-6-5-7-10-22)36-31(39)46-27-20-45-29-25(27)15-18-44-29/h5-7,9-14,25-29,37H,8,15-21,34H2,1-4H3,(H,35,38)(H,36,39)/t25-,26+,27-,28-,29+,33?/m1/s1.

What are the key properties of methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate?

methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate has a molecular weight of 677.82 g/mol, XLogP of 3.14, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate is sourced from PubChem (CID 67091466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).