methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H54N6O6 — CID 70253469

About methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70253469) has the molecular formula C39H54N6O6 and a molecular weight of 702.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70253469
• Molecular Formula: C39H54N6O6
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.41
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C)OC
• InChI: InChI=1S/C39H54N6O6/c1-26(50-8)41-33(38(2,3)4)35(47)42-31(23-27-15-11-10-12-16-27)32(46)25-45(44-36(48)34(39(5,6)7)43-37(49)51-9)24-28-18-20-29(21-19-28)30-17-13-14-22-40-30/h10-22,31-34,41,46H,1,23-25H2,2-9H3,(H,42,47)(H,43,49)(H,44,48)/t31-,32-,33?,34+/m0/s1
• InChIKey: JRGYVLPXGJBDDQ-QHEBXTKWSA-N
• XLogP: 4.56
• TPSA: 154.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70253469) is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C(NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C)OC.

What is the InChIKey of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JRGYVLPXGJBDDQ-QHEBXTKWSA-N. The full InChI is InChI=1S/C39H54N6O6/c1-26(50-8)41-33(38(2,3)4)35(47)42-31(23-27-15-11-10-12-16-27)32(46)25-45(44-36(48)34(39(5,6)7)43-37(49)51-9)24-28-18-20-29(21-19-28)30-17-13-14-22-40-30/h10-22,31-34,41,46H,1,23-25H2,2-9H3,(H,42,47)(H,43,49)(H,44,48)/t31-,32-,33?,34+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 702.90 g/mol, XLogP of 4.56, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70253469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).