benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C24H28N6O6 — CID 11271921

About benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11271921) has the molecular formula C24H28N6O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-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)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 11271921
• Molecular Formula: C24H28N6O6
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.21
• IUPAC Name: benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-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/c1cccnc1
• InChI: InChI=1S/C24H28N6O6/c1-16(28-24(35)36-15-19-7-4-3-5-8-19)22(33)27-17(2)23(34)29-30(14-20(25)31)21(32)11-10-18-9-6-12-26-13-18/h3-13,16-17H,14-15H2,1-2H3,(H2,25,31)(H,27,33)(H,28,35)(H,29,34)/b11-10+
• InChIKey: RHCRJZLHPCZVTB-ZHACJKMWSA-N
• XLogP: 0.26
• TPSA: 172.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	0.26
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)-3-pyridin-3-ylprop-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)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 11271921) is benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-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)-3-pyridin-3-ylprop-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)-3-pyridin-3-ylprop-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/c1cccnc1.

What is the InChIKey of benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is RHCRJZLHPCZVTB-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H28N6O6/c1-16(28-24(35)36-15-19-7-4-3-5-8-19)22(33)27-17(2)23(34)29-30(14-20(25)31)21(32)11-10-18-9-6-12-26-13-18/h3-13,16-17H,14-15H2,1-2H3,(H2,25,31)(H,27,33)(H,28,35)(H,29,34)/b11-10+.

What are the key properties of benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 496.52 g/mol, XLogP of 0.26, 10 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)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11271921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).