methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate

C40H53N5O10 — CID 70888466

About methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70888466) has the molecular formula C40H53N5O10 and a molecular weight of 763.89 g/mol. Its IUPAC name is methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70888466
• Molecular Formula: C40H53N5O10
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.38
• IUPAC Name: methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCOc1ccc(CC(NC(=O)OC2COC3OCCC23)C(O)CN(Cc2ccc(-c3ccccn3)cc2)NC(=O)C(NC(=O)OC)C(C)(C)O)cc1
• InChI: InChI=1S/C40H53N5O10/c1-5-6-20-52-29-16-12-26(13-17-29)22-32(42-39(49)55-34-25-54-37-30(34)18-21-53-37)33(46)24-45(44-36(47)35(40(2,3)50)43-38(48)51-4)23-27-10-14-28(15-11-27)31-9-7-8-19-41-31/h7-17,19,30,32-35,37,46,50H,5-6,18,20-25H2,1-4H3,(H,42,49)(H,43,48)(H,44,47)
• InChIKey: LLZDXFMUZCIIIV-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 190.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate (CID 70888466) is methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate is CCCCOc1ccc(CC(NC(=O)OC2COC3OCCC23)C(O)CN(Cc2ccc(-c3ccccn3)cc2)NC(=O)C(NC(=O)OC)C(C)(C)O)cc1.

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

The InChIKey is LLZDXFMUZCIIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O10/c1-5-6-20-52-29-16-12-26(13-17-29)22-32(42-39(49)55-34-25-54-37-30(34)18-21-53-37)33(46)24-45(44-36(47)35(40(2,3)50)43-38(48)51-4)23-27-10-14-28(15-11-27)31-9-7-8-19-41-31/h7-17,19,30,32-35,37,46,50H,5-6,18,20-25H2,1-4H3,(H,42,49)(H,43,48)(H,44,47).

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

methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 763.89 g/mol, XLogP of 3.72, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-(4-butoxyphenyl)-2-hydroxybutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70888466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).