N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C37H39N5O6 — CID 142857129

About N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 142857129) has the molecular formula C37H39N5O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 142857129
• Molecular Formula: C37H39N5O6
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.29
• IUPAC Name: N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)CNC(=O)[C@H](Cc2c#cccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C37H39N5O6/c1-26(23-27-11-5-2-6-12-27)36(47)40-30-18-16-29(17-19-30)39-33(44)25-38-37(48)31(24-28-13-7-3-8-14-28)41-32(43)15-9-4-10-22-42-34(45)20-21-35(42)46/h2-3,5-7,11-13,16-21,26,31H,4,9-10,15,22-25H2,1H3,(H,38,48)(H,39,44)(H,40,47)(H,41,43)/t26-,31-/m0/s1
• InChIKey: JUCGFWGOYNQSOW-HVNZXBJASA-N
• XLogP: 3.37
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 142857129) is N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)CNC(=O)[C@H](Cc2c#cccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is JUCGFWGOYNQSOW-HVNZXBJASA-N. The full InChI is InChI=1S/C37H39N5O6/c1-26(23-27-11-5-2-6-12-27)36(47)40-30-18-16-29(17-19-30)39-33(44)25-38-37(48)31(24-28-13-7-3-8-14-28)41-32(43)15-9-4-10-22-42-34(45)20-21-35(42)46/h2-3,5-7,11-13,16-21,26,31H,4,9-10,15,22-25H2,1H3,(H,38,48)(H,39,44)(H,40,47)(H,41,43)/t26-,31-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 649.75 g/mol, XLogP of 3.37, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 142857129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).