N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide

C37H44N4O4 — CID 59991160

About N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide

N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide (PubChem CID 59991160) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide
• PubChem CID: 59991160
• Molecular Formula: C37H44N4O4
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.34
• IUPAC Name: N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide
• SMILES: C=C(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(=C)C)cc2)cc1
• InChI: InChI=1S/C37H44N4O4/c1-24(2)22-32(40-34(42)30-16-12-28(13-17-30)25(3)4)36(44)38-20-21-39-37(45)33(23-27-10-8-7-9-11-27)41-35(43)31-18-14-29(15-19-31)26(5)6/h7-19,24,32-33H,3,5,20-23H2,1-2,4,6H3,(H,38,44)(H,39,45)(H,40,42)(H,41,43)/t32-,33-/m0/s1
• InChIKey: RBZQKMMNGMKLDO-LQJZCPKCSA-N
• XLogP: 5.17
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide?

The IUPAC name of N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide (CID 59991160) is N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide.

What is the SMILES notation for N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide?

The canonical SMILES for N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide is C=C(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(=C)C)cc2)cc1.

What is the InChIKey of N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide?

The InChIKey is RBZQKMMNGMKLDO-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-24(2)22-32(40-34(42)30-16-12-28(13-17-30)25(3)4)36(44)38-20-21-39-37(45)33(23-27-10-8-7-9-11-27)41-35(43)31-18-14-29(15-19-31)26(5)6/h7-19,24,32-33H,3,5,20-23H2,1-2,4,6H3,(H,38,44)(H,39,45)(H,40,42)(H,41,43)/t32-,33-/m0/s1.

What are the key properties of N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide?

N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide has a molecular weight of 608.78 g/mol, XLogP of 5.17, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide is sourced from PubChem (CID 59991160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).