methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H55N5O9 — CID 70950882

About methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70950882) has the molecular formula C41H55N5O9 and a molecular weight of 761.92 g/mol. Its IUPAC name is methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70950882
• Molecular Formula: C41H55N5O9
• Molecular Weight: 761.92 g/mol
• Exact Mass: 761.40
• IUPAC Name: methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@@H](O)CN(Cc2ccc(-c3ccccn3)cc2)NC(=O)C(NC(=O)OC)C(C)(C)C)cc1
• InChI: InChI=1S/C41H55N5O9/c1-6-7-21-52-30-17-13-27(14-18-30)23-33(43-40(50)55-35-26-54-38-31(35)19-22-53-38)34(47)25-46(45-37(48)36(41(2,3)4)44-39(49)51-5)24-28-11-15-29(16-12-28)32-10-8-9-20-42-32/h8-18,20,31,33-36,38,47H,6-7,19,21-26H2,1-5H3,(H,43,50)(H,44,49)(H,45,48)/t31-,33-,34-,35-,36?,38+/m0/s1
• InChIKey: DLGCHAZBRHEMPG-CKMCOCAKSA-N
• XLogP: 4.99
• TPSA: 169.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.92
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70950882) is methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@@H](O)CN(Cc2ccc(-c3ccccn3)cc2)NC(=O)C(NC(=O)OC)C(C)(C)C)cc1.

What is the InChIKey of methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DLGCHAZBRHEMPG-CKMCOCAKSA-N. The full InChI is InChI=1S/C41H55N5O9/c1-6-7-21-52-30-17-13-27(14-18-30)23-33(43-40(50)55-35-26-54-38-31(35)19-22-53-38)34(47)25-46(45-37(48)36(41(2,3)4)44-39(49)51-5)24-28-11-15-29(16-12-28)32-10-8-9-20-42-32/h8-18,20,31,33-36,38,47H,6-7,19,21-26H2,1-5H3,(H,43,50)(H,44,49)(H,45,48)/t31-,33-,34-,35-,36?,38+/m0/s1.

What are the key properties of methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 761.92 g/mol, XLogP of 4.99, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70950882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).