(3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C46H64N8O12 — CID 167240363

About (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

(3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 167240363) has the molecular formula C46H64N8O12 and a molecular weight of 921.06 g/mol. Its IUPAC name is (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 167240363
• Molecular Formula: C46H64N8O12
• Molecular Weight: 921.06 g/mol
• Exact Mass: 920.46
• IUPAC Name: (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(C)C(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)CC(C(C)C)C2=O)cc1
• InChI: InChI=1S/C46H64N8O12/c1-30(2)35-24-42(60)54(44(35)62)20-12-8-11-15-38(56)47-25-39(57)48-26-41(59)51-36(23-32-13-9-7-10-14-32)43(61)49-27-40(58)50-34-18-16-33(17-19-34)28-65-45(63)52(5)21-22-53(6)46(64)66-29-37(55)31(3)4/h7,9-10,13-14,16-19,30-31,35-36H,8,11-12,15,20-29H2,1-6H3,(H,47,56)(H,48,57)(H,49,61)(H,50,58)(H,51,59)/t35?,36-/m0/s1
• InChIKey: STIFMZRYDLSENX-UHBYFKDRSA-N
• XLogP: 2.15
• TPSA: 259.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.06
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 167240363) is (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(C)C(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)CC(C(C)C)C2=O)cc1.

What is the InChIKey of (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is STIFMZRYDLSENX-UHBYFKDRSA-N. The full InChI is InChI=1S/C46H64N8O12/c1-30(2)35-24-42(60)54(44(35)62)20-12-8-11-15-38(56)47-25-39(57)48-26-41(59)51-36(23-32-13-9-7-10-14-32)43(61)49-27-40(58)50-34-18-16-33(17-19-34)28-65-45(63)52(5)21-22-53(6)46(64)66-29-37(55)31(3)4/h7,9-10,13-14,16-19,30-31,35-36H,8,11-12,15,20-29H2,1-6H3,(H,47,56)(H,48,57)(H,49,61)(H,50,58)(H,51,59)/t35?,36-/m0/s1.

What are the key properties of (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

(3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 921.06 g/mol, XLogP of 2.15, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-2-oxobutyl) N-[2-[[4-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167240363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).