1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate

C35H52N6O8 — CID 170210246

About 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate

1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate (PubChem CID 170210246) has the molecular formula C35H52N6O8 and a molecular weight of 684.84 g/mol. Its IUPAC name is 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate
• PubChem CID: 170210246
• Molecular Formula: C35H52N6O8
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.38
• IUPAC Name: 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate
• SMILES: CC(OC(=O)CC(C)(C)C)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C35H52N6O8/c1-22(2)31(40-27(42)12-8-7-9-20-41-28(43)17-18-29(41)44)33(47)39-26(11-10-19-37-34(36)48)32(46)38-25-15-13-24(14-16-25)23(3)49-30(45)21-35(4,5)6/h13-18,22-23,26,31H,7-12,19-21H2,1-6H3,(H,38,46)(H,39,47)(H,40,42)(H3,36,37,48)/t23?,26-,31?/m0/s1
• InChIKey: CAMCPUIGQLVEJY-PNDBIIQMSA-N
• XLogP: 3.22
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate?

The IUPAC name of 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate (CID 170210246) is 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate.

What is the SMILES notation for 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate?

The canonical SMILES for 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate is CC(OC(=O)CC(C)(C)C)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate?

The InChIKey is CAMCPUIGQLVEJY-PNDBIIQMSA-N. The full InChI is InChI=1S/C35H52N6O8/c1-22(2)31(40-27(42)12-8-7-9-20-41-28(43)17-18-29(41)44)33(47)39-26(11-10-19-37-34(36)48)32(46)38-25-15-13-24(14-16-25)23(3)49-30(45)21-35(4,5)6/h13-18,22-23,26,31H,7-12,19-21H2,1-6H3,(H,38,46)(H,39,47)(H,40,42)(H3,36,37,48)/t23?,26-,31?/m0/s1.

What are the key properties of 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate?

1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate has a molecular weight of 684.84 g/mol, XLogP of 3.22, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 170210246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).