5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid

C35H47N5O6 — CID 91366678

About 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid

5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid (PubChem CID 91366678) has the molecular formula C35H47N5O6 and a molecular weight of 633.79 g/mol. Its IUPAC name is 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid
• PubChem CID: 91366678
• Molecular Formula: C35H47N5O6
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.35
• IUPAC Name: 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CC(C)C)C(=O)NC(CC(=O)O)CC(C)C)C(=O)C23CCCC3)cc1
• InChI: InChI=1S/C35H47N5O6/c1-22(2)18-27(20-30(41)42)36-31(43)29(19-23(3)4)40-32(44)35(16-8-9-17-35)39(34(40)46)21-25-12-14-26(15-13-25)37-33(45)38-28-11-7-6-10-24(28)5/h6-7,10-15,22-23,27,29H,8-9,16-21H2,1-5H3,(H,36,43)(H,41,42)(H2,37,38,45)/t27?,29-/m0/s1
• InChIKey: XRWCRFWWJPUBKT-ACEFPKFPSA-N
• XLogP: 6.14
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	6.14
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 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid?

The IUPAC name of 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid (CID 91366678) is 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid.

What is the SMILES notation for 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid?

The canonical SMILES for 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CC(C)C)C(=O)NC(CC(=O)O)CC(C)C)C(=O)C23CCCC3)cc1.

What is the InChIKey of 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid?

The InChIKey is XRWCRFWWJPUBKT-ACEFPKFPSA-N. The full InChI is InChI=1S/C35H47N5O6/c1-22(2)18-27(20-30(41)42)36-31(43)29(19-23(3)4)40-32(44)35(16-8-9-17-35)39(34(40)46)21-25-12-14-26(15-13-25)37-33(45)38-28-11-7-6-10-24(28)5/h6-7,10-15,22-23,27,29H,8-9,16-21H2,1-5H3,(H,36,43)(H,41,42)(H2,37,38,45)/t27?,29-/m0/s1.

What are the key properties of 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid?

5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid has a molecular weight of 633.79 g/mol, XLogP of 6.14, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 91366678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).