methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H62N6O6 — CID 86287485

About methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 86287485) has the molecular formula C43H62N6O6 and a molecular weight of 759.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 86287485
• Molecular Formula: C43H62N6O6
• Molecular Weight: 759.00 g/mol
• Exact Mass: 758.47
• IUPAC Name: methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccncc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(CCC)cc1)C(C)C
• InChI: InChI=1S/C43H62N6O6/c1-9-12-31-13-15-32(16-14-31)28-43(54,40(52)46-36(30(3)4)38(50)45-24-10-2)23-11-27-49(48-39(51)37(42(5,6)7)47-41(53)55-8)29-33-17-19-34(20-18-33)35-21-25-44-26-22-35/h13-22,25-26,30,36-37,54H,9-12,23-24,27-29H2,1-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t36-,37+,43+/m0/s1
• InChIKey: FNFONWFTSPAAGA-COCJHVOVSA-N
• XLogP: 5.73
• TPSA: 161.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.00
LogP ≤ 5	5.73
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-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 86287485) is methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccncc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(CCC)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FNFONWFTSPAAGA-COCJHVOVSA-N. The full InChI is InChI=1S/C43H62N6O6/c1-9-12-31-13-15-32(16-14-31)28-43(54,40(52)46-36(30(3)4)38(50)45-24-10-2)23-11-27-49(48-39(51)37(42(5,6)7)47-41(53)55-8)29-33-17-19-34(20-18-33)35-21-25-44-26-22-35/h13-22,25-26,30,36-37,54H,9-12,23-24,27-29H2,1-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t36-,37+,43+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 759.00 g/mol, XLogP of 5.73, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]amino]-5-oxo-4-[(4-propylphenyl)methyl]pentyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86287485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).