benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

C24H33N7O7 — CID 45483332

About benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate (PubChem CID 45483332) has the molecular formula C24H33N7O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
• PubChem CID: 45483332
• Molecular Formula: C24H33N7O7
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.24
• IUPAC Name: benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
• SMILES: C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCNCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H33N7O7/c1-16(28-24(37)30-12-10-26-11-13-30)22(35)27-17(2)23(36)29-31(14-19(25)32)20(33)8-9-21(34)38-15-18-6-4-3-5-7-18/h3-9,16-17,26H,10-15H2,1-2H3,(H2,25,32)(H,27,35)(H,28,37)(H,29,36)/b9-8+/t16-,17+/m1/s1
• InChIKey: ICFJNHPHRAUATE-LJFOUZCWSA-N
• XLogP: -1.86
• TPSA: 192.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?

The IUPAC name of benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate (CID 45483332) is benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate.

What is the SMILES notation for benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?

The canonical SMILES for benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate is C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCNCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?

The InChIKey is ICFJNHPHRAUATE-LJFOUZCWSA-N. The full InChI is InChI=1S/C24H33N7O7/c1-16(28-24(37)30-12-10-26-11-13-30)22(35)27-17(2)23(36)29-31(14-19(25)32)20(33)8-9-21(34)38-15-18-6-4-3-5-7-18/h3-9,16-17,26H,10-15H2,1-2H3,(H2,25,32)(H,27,35)(H,28,37)(H,29,36)/b9-8+/t16-,17+/m1/s1.

What are the key properties of benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?

benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate has a molecular weight of 531.57 g/mol, XLogP of -1.86, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 45483332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).