benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C32H36N6O7 — CID 11399355

About benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11399355) has the molecular formula C32H36N6O7 and a molecular weight of 616.68 g/mol. Its IUPAC name is benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 11399355
• Molecular Formula: C32H36N6O7
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.26
• IUPAC Name: benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)Cc1cccc2ccccc12
• InChI: InChI=1S/C32H36N6O7/c1-21(35-32(44)45-20-23-10-5-4-6-11-23)30(42)34-22(2)31(43)36-38(19-27(33)39)29(41)17-16-28(40)37(3)18-25-14-9-13-24-12-7-8-15-26(24)25/h4-17,21-22H,18-20H2,1-3H3,(H2,33,39)(H,34,42)(H,35,44)(H,36,43)/b17-16+
• InChIKey: QCRACLGIKQYURX-WUKNDPDISA-N
• XLogP: 1.52
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 11399355) is benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)Cc1cccc2ccccc12.

What is the InChIKey of benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is QCRACLGIKQYURX-WUKNDPDISA-N. The full InChI is InChI=1S/C32H36N6O7/c1-21(35-32(44)45-20-23-10-5-4-6-11-23)30(42)34-22(2)31(43)36-38(19-27(33)39)29(41)17-16-28(40)37(3)18-25-14-9-13-24-12-7-8-15-26(24)25/h4-17,21-22H,18-20H2,1-3H3,(H2,33,39)(H,34,42)(H,35,44)(H,36,43)/b17-16+.

What are the key properties of benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 616.68 g/mol, XLogP of 1.52, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11399355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).