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

C30H42N8O9 — CID 129179686

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 129179686) has the molecular formula C30H42N8O9 and a molecular weight of 658.71 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-methylpropanoate.

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-methylpropanoate
• PubChem CID: 129179686
• Molecular Formula: C30H42N8O9
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.31
• 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-methylpropanoate
• SMILES: CC(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/C30H42N8O9/c1-18(2)28(44)47-17-19-7-9-20(10-8-19)35-26(42)22(6-4-15-34-30(32)46)37-27(43)21(5-3-14-33-29(31)45)36-23(39)13-16-38-24(40)11-12-25(38)41/h7-12,18,21-22H,3-6,13-17H2,1-2H3,(H,35,42)(H,36,39)(H,37,43)(H3,31,33,45)(H3,32,34,46)/t21-,22-/m0/s1
• InChIKey: KPXPECQNPFQXMU-VXKWHMMOSA-N
• XLogP: -0.49
• TPSA: 261.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	-0.49
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-methylpropanoate?

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-methylpropanoate (CID 129179686) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

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-methylpropanoate?

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-methylpropanoate is CC(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-methylpropanoate?

The InChIKey is KPXPECQNPFQXMU-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H42N8O9/c1-18(2)28(44)47-17-19-7-9-20(10-8-19)35-26(42)22(6-4-15-34-30(32)46)37-27(43)21(5-3-14-33-29(31)45)36-23(39)13-16-38-24(40)11-12-25(38)41/h7-12,18,21-22H,3-6,13-17H2,1-2H3,(H,35,42)(H,36,39)(H,37,43)(H3,31,33,45)(H3,32,34,46)/t21-,22-/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-methylpropanoate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 658.71 g/mol, XLogP of -0.49, 19 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-methylpropanoate is sourced from PubChem (CID 129179686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).