benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate

C38H42N4O8 — CID 59305775

About benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate

benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate (PubChem CID 59305775) has the molecular formula C38H42N4O8 and a molecular weight of 682.77 g/mol. Its IUPAC name is benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
• PubChem CID: 59305775
• Molecular Formula: C38H42N4O8
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.30
• IUPAC Name: benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
• SMILES: COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@@H](O)CN(Cc2ccc(-c3cccnc3)cc2)NC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C38H42N4O8/c1-46-31-15-11-26(12-16-31)20-33(40-37(44)50-35-25-48-36-32(35)17-19-47-36)34(43)23-42(41-38(45)49-24-28-6-3-2-4-7-28)22-27-9-13-29(14-10-27)30-8-5-18-39-21-30/h2-16,18,21,32-36,43H,17,19-20,22-25H2,1H3,(H,40,44)(H,41,45)/t32-,33-,34-,35-,36+/m0/s1
• InChIKey: ZBXRQOZBWMDYDT-CPDVWBMRSA-N
• XLogP: 4.86
• TPSA: 140.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate?

The IUPAC name of benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate (CID 59305775) is benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate.

What is the SMILES notation for benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate?

The canonical SMILES for benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate is COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@@H](O)CN(Cc2ccc(-c3cccnc3)cc2)NC(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate?

The InChIKey is ZBXRQOZBWMDYDT-CPDVWBMRSA-N. The full InChI is InChI=1S/C38H42N4O8/c1-46-31-15-11-26(12-16-31)20-33(40-37(44)50-35-25-48-36-32(35)17-19-47-36)34(43)23-42(41-38(45)49-24-28-6-3-2-4-7-28)22-27-9-13-29(14-10-27)30-8-5-18-39-21-30/h2-16,18,21,32-36,43H,17,19-20,22-25H2,1H3,(H,40,44)(H,41,45)/t32-,33-,34-,35-,36+/m0/s1.

What are the key properties of benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate?

benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate has a molecular weight of 682.77 g/mol, XLogP of 4.86, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate is sourced from PubChem (CID 59305775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).