benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H31N5O6 — CID 174760143

About benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 174760143) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 174760143
• Molecular Formula: C29H31N5O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.23
• IUPAC Name: benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccncc1)C(=O)NC(Cc1ccccc1)C(=O)C(N)=O
• InChI: InChI=1S/C29H31N5O6/c1-19(32-29(39)40-18-22-10-6-3-7-11-22)27(37)34-24(17-21-12-14-31-15-13-21)28(38)33-23(25(35)26(30)36)16-20-8-4-2-5-9-20/h2-15,19,23-24H,16-18H2,1H3,(H2,30,36)(H,32,39)(H,33,38)(H,34,37)
• InChIKey: ZHGXBAMDULMGFY-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 169.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 174760143) is benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccncc1)C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.

What is the InChIKey of benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZHGXBAMDULMGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-19(32-29(39)40-18-22-10-6-3-7-11-22)27(37)34-24(17-21-12-14-31-15-13-21)28(38)33-23(25(35)26(30)36)16-20-8-4-2-5-9-20/h2-15,19,23-24H,16-18H2,1H3,(H2,30,36)(H,32,39)(H,33,38)(H,34,37).

What are the key properties of benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 545.60 g/mol, XLogP of 1.21, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 174760143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).