[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate

C32H46N8O9 — CID 138512651

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate (PubChem CID 138512651) has the molecular formula C32H46N8O9 and a molecular weight of 686.77 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
• PubChem CID: 138512651
• Molecular Formula: C32H46N8O9
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.34
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
• SMILES: CC(C)C(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)CCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C32H46N8O9/c1-19(2)20(3)30(46)49-18-21-8-10-22(11-9-21)37-28(44)24(7-5-16-36-32(34)48)39-29(45)23(6-4-15-35-31(33)47)38-25(41)14-17-40-26(42)12-13-27(40)43/h8-13,19-20,23-24H,4-7,14-18H2,1-3H3,(H,37,44)(H,38,41)(H,39,45)(H3,33,35,47)(H3,34,36,48)/t20?,23-,24-/m0/s1
• InChIKey: DSVTVCKRASCAQA-BMTNDILFSA-N
• XLogP: 0.14
• TPSA: 261.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate (CID 138512651) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate is CC(C)C(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)CCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate?

The InChIKey is DSVTVCKRASCAQA-BMTNDILFSA-N. The full InChI is InChI=1S/C32H46N8O9/c1-19(2)20(3)30(46)49-18-21-8-10-22(11-9-21)37-28(44)24(7-5-16-36-32(34)48)39-29(45)23(6-4-15-35-31(33)47)38-25(41)14-17-40-26(42)12-13-27(40)43/h8-13,19-20,23-24H,4-7,14-18H2,1-3H3,(H,37,44)(H,38,41)(H,39,45)(H3,33,35,47)(H3,34,36,48)/t20?,23-,24-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate has a molecular weight of 686.77 g/mol, XLogP of 0.14, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate is sourced from PubChem (CID 138512651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).