(3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid

C38H45N5O6 — CID 15895588

About (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid

(3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 15895588) has the molecular formula C38H45N5O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 15895588
• Molecular Formula: C38H45N5O6
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.34
• IUPAC Name: (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3ccccc3)C(=O)C23CCCCC3)cc1
• InChI: InChI=1S/C38H45N5O6/c1-25(2)22-32(34(46)40-31(23-33(44)45)28-13-6-4-7-14-28)43-35(47)38(20-10-5-11-21-38)42(37(43)49)24-27-16-18-29(19-17-27)39-36(48)41-30-15-9-8-12-26(30)3/h4,6-9,12-19,25,31-32H,5,10-11,20-24H2,1-3H3,(H,40,46)(H,44,45)(H2,39,41,48)/t31-,32-/m0/s1
• InChIKey: KJTQBGPRYPZFQB-ACHIHNKUSA-N
• XLogP: 6.85
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid (CID 15895588) is (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3ccccc3)C(=O)C23CCCCC3)cc1.

What is the InChIKey of (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is KJTQBGPRYPZFQB-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H45N5O6/c1-25(2)22-32(34(46)40-31(23-33(44)45)28-13-6-4-7-14-28)43-35(47)38(20-10-5-11-21-38)42(37(43)49)24-27-16-18-29(19-17-27)39-36(48)41-30-15-9-8-12-26(30)3/h4,6-9,12-19,25,31-32H,5,10-11,20-24H2,1-3H3,(H,40,46)(H,44,45)(H2,39,41,48)/t31-,32-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid?

(3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 667.81 g/mol, XLogP of 6.85, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15895588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).