2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C49H64N8O10 — CID 126698491

About 2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 126698491) has the molecular formula C49H64N8O10 and a molecular weight of 925.10 g/mol. Its IUPAC name is 2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 126698491
• Molecular Formula: C49H64N8O10
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.47
• IUPAC Name: 2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C49H64N8O10/c1-33(2)43(54-40(58)17-11-8-12-29-57-41(59)26-27-42(57)60)45(62)53-39(16-13-28-51-46(50)63)44(61)52-38-24-18-34(19-25-38)32-66-47(64)55(5)30-31-56(6)48(65)67-49(3,4)37-22-20-36(21-23-37)35-14-9-7-10-15-35/h7,9-10,14-15,18-27,33,39,43H,8,11-13,16-17,28-32H2,1-6H3,(H,52,61)(H,53,62)(H,54,58)(H3,50,51,63)/t39-,43?/m0/s1
• InChIKey: BTJILVSTLDGTKB-SMYVUZNOSA-N
• XLogP: 5.42
• TPSA: 238.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.10
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of 2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 126698491) is 2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

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

The canonical SMILES for 2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)c2ccc(-c3ccccc3)cc2)cc1.

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

The InChIKey is BTJILVSTLDGTKB-SMYVUZNOSA-N. The full InChI is InChI=1S/C49H64N8O10/c1-33(2)43(54-40(58)17-11-8-12-29-57-41(59)26-27-42(57)60)45(62)53-39(16-13-28-51-46(50)63)44(61)52-38-24-18-34(19-25-38)32-66-47(64)55(5)30-31-56(6)48(65)67-49(3,4)37-22-20-36(21-23-37)35-14-9-7-10-15-35/h7,9-10,14-15,18-27,33,39,43H,8,11-13,16-17,28-32H2,1-6H3,(H,52,61)(H,53,62)(H,54,58)(H3,50,51,63)/t39-,43?/m0/s1.

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

2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 925.10 g/mol, XLogP of 5.42, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 126698491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).