methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H48N4O6 — CID 44818265

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

methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 44818265) has the molecular formula C41H48N4O6 and a molecular weight of 692.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 44818265
• Molecular Formula: C41H48N4O6
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.36
• IUPAC Name: methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccc2)cc1)C(C)(C)C
• InChI: InChI=1S/C41H48N4O6/c1-40(2,3)36(43-39(49)51-4)37(47)44-45(27-29-19-21-31(22-20-29)30-15-9-6-10-16-30)24-23-41(50,26-28-13-7-5-8-14-28)38(48)42-35-33-18-12-11-17-32(33)25-34(35)46/h5-22,34-36,46,50H,23-27H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t34-,35+,36-,41-/m1/s1
• InChIKey: SGFNOMILCNTPRY-IBHRRMRLSA-N
• XLogP: 5.10
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 44818265) is methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccc2)cc1)C(C)(C)C.

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

The InChIKey is SGFNOMILCNTPRY-IBHRRMRLSA-N. The full InChI is InChI=1S/C41H48N4O6/c1-40(2,3)36(43-39(49)51-4)37(47)44-45(27-29-19-21-31(22-20-29)30-15-9-6-10-16-30)24-23-41(50,26-28-13-7-5-8-14-28)38(48)42-35-33-18-12-11-17-32(33)25-34(35)46/h5-22,34-36,46,50H,23-27H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t34-,35+,36-,41-/m1/s1.

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

methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 692.86 g/mol, XLogP of 5.10, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 44818265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).