[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate

C42H65F3N6O8 — CID 157381701

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate (PubChem CID 157381701) has the molecular formula C42H65F3N6O8 and a molecular weight of 839.01 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate
• PubChem CID: 157381701
• Molecular Formula: C42H65F3N6O8
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.48
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate
• SMILES: CC(C)C1CC(=O)N(CCCCC[C@H](N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCCCC(=O)C(C)(C)C)cc2)C(C)C)C(F)(F)F)C1=O
• InChI: InChI=1S/C42H65F3N6O8/c1-26(2)31-24-35(54)51(38(31)56)22-10-8-9-14-33(42(43,44)45)50-36(27(3)4)32(52)23-29(13-11-20-47-39(46)57)37(55)49-30-18-16-28(17-19-30)25-59-40(58)48-21-12-15-34(53)41(5,6)7/h16-19,26-27,29,31,33,36,50H,8-15,20-25H2,1-7H3,(H,48,58)(H,49,55)(H3,46,47,57)/t29-,31?,33+,36+/m1/s1
• InChIKey: YJLJYFFNFNCJOR-KEYYGODPSA-N
• XLogP: 6.41
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	5
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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate (CID 157381701) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate is CC(C)C1CC(=O)N(CCCCC[C@H](N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCCCC(=O)C(C)(C)C)cc2)C(C)C)C(F)(F)F)C1=O.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate?

The InChIKey is YJLJYFFNFNCJOR-KEYYGODPSA-N. The full InChI is InChI=1S/C42H65F3N6O8/c1-26(2)31-24-35(54)51(38(31)56)22-10-8-9-14-33(42(43,44)45)50-36(27(3)4)32(52)23-29(13-11-20-47-39(46)57)37(55)49-30-18-16-28(17-19-30)25-59-40(58)48-21-12-15-34(53)41(5,6)7/h16-19,26-27,29,31,33,36,50H,8-15,20-25H2,1-7H3,(H,48,58)(H,49,55)(H3,46,47,57)/t29-,31?,33+,36+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate has a molecular weight of 839.01 g/mol, XLogP of 6.41, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethyl-4-oxohexyl)carbamate is sourced from PubChem (CID 157381701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).