methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H43N5O5 — CID 143614399

About methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143614399) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143614399
• Molecular Formula: C30H43N5O5
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.33
• IUPAC Name: methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C/C=C(\C)CN(CC(O)C(Cc1ccc(-c2cccnc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)NC(C)=O
• InChI: InChI=1S/C30H43N5O5/c1-8-20(2)18-35(34-21(3)36)19-26(37)25(32-28(38)27(30(4,5)6)33-29(39)40-7)16-22-11-13-23(14-12-22)24-10-9-15-31-17-24/h8-15,17,25-27,37H,16,18-19H2,1-7H3,(H,32,38)(H,33,39)(H,34,36)/b20-8+
• InChIKey: HMLKJNOCPLNJGE-DNTJNYDQSA-N
• XLogP: 3.23
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143614399) is methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C/C=C(\C)CN(CC(O)C(Cc1ccc(-c2cccnc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)NC(C)=O.

What is the InChIKey of methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HMLKJNOCPLNJGE-DNTJNYDQSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-8-20(2)18-35(34-21(3)36)19-26(37)25(32-28(38)27(30(4,5)6)33-29(39)40-7)16-22-11-13-23(14-12-22)24-10-9-15-31-17-24/h8-15,17,25-27,37H,16,18-19H2,1-7H3,(H,32,38)(H,33,39)(H,34,36)/b20-8+.

What are the key properties of methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 553.70 g/mol, XLogP of 3.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[acetamido-[(E)-2-methylbut-2-enyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143614399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).