(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C29H31N5O6 — CID 59043683

About (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043683) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59043683
• Molecular Formula: C29H31N5O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.23
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)c1c(-c2ccccc2)nnc2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C29H31N5O6/c1-17(2)25(29(40)34-14-8-13-22(34)27(38)30-19(16-35)15-23(36)37)31-28(39)24-20-11-6-7-12-21(20)32-33-26(24)18-9-4-3-5-10-18/h3-7,9-12,16-17,19,22,25H,8,13-15H2,1-2H3,(H,30,38)(H,31,39)(H,36,37)/t19-,22-,25-/m0/s1
• InChIKey: YHVDMUNJVFNUBK-JTJYXVOQSA-N
• XLogP: 2.20
• TPSA: 158.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043683) is (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1c(-c2ccccc2)nnc2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is YHVDMUNJVFNUBK-JTJYXVOQSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-17(2)25(29(40)34-14-8-13-22(34)27(38)30-19(16-35)15-23(36)37)31-28(39)24-20-11-6-7-12-21(20)32-33-26(24)18-9-4-3-5-10-18/h3-7,9-12,16-17,19,22,25H,8,13-15H2,1-2H3,(H,30,38)(H,31,39)(H,36,37)/t19-,22-,25-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 545.60 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).