methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate

C40H47N5O6 — CID 69382656

About methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate

methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate (PubChem CID 69382656) has the molecular formula C40H47N5O6 and a molecular weight of 693.85 g/mol. Its IUPAC name is methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate
• PubChem CID: 69382656
• Molecular Formula: C40H47N5O6
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.35
• IUPAC Name: methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate
• SMILES: COC(=O)NCC(C)(C)CC(=O)NN(CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2cccnc2)cc1
• InChI: InChI=1S/C40H47N5O6/c1-39(2,27-42-38(49)51-3)24-35(47)44-45(26-29-15-17-30(18-16-29)32-13-9-20-41-25-32)21-19-40(50,23-28-10-5-4-6-11-28)37(48)43-36-33-14-8-7-12-31(33)22-34(36)46/h4-18,20,25,34,36,46,50H,19,21-24,26-27H2,1-3H3,(H,42,49)(H,43,48)(H,44,47)
• InChIKey: AAHMRWZBDWFREW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 153.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate?

The IUPAC name of methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate (CID 69382656) is methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate is COC(=O)NCC(C)(C)CC(=O)NN(CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2cccnc2)cc1.

What is the InChIKey of methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate?

The InChIKey is AAHMRWZBDWFREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O6/c1-39(2,27-42-38(49)51-3)24-35(47)44-45(26-29-15-17-30(18-16-29)32-13-9-20-41-25-32)21-19-40(50,23-28-10-5-4-6-11-28)37(48)43-36-33-14-8-7-12-31(33)22-34(36)46/h4-18,20,25,34,36,46,50H,19,21-24,26-27H2,1-3H3,(H,42,49)(H,43,48)(H,44,47).

What are the key properties of methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate?

methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate has a molecular weight of 693.85 g/mol, XLogP of 4.49, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[3-benzyl-3-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate is sourced from PubChem (CID 69382656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).