[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate

C59H76F2N10O10 — CID 158517432

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate (PubChem CID 158517432) has the molecular formula C59H76F2N10O10 and a molecular weight of 1123.31 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate
• PubChem CID: 158517432
• Molecular Formula: C59H76F2N10O10
• Molecular Weight: 1123.31 g/mol
• Exact Mass: 1122.57
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCN(C(=O)N2CCOCC2)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H76F2N10O10/c1-39(2)52(67-49(73)17-10-7-11-28-70-50(74)24-25-51(70)75)48(72)34-42(16-12-26-63-56(62)77)55(76)65-44-21-18-41(19-22-44)38-81-57(78)64-27-13-29-71(58(79)68-30-32-80-33-31-68)53(59(3,4)5)54-66-47(45-35-43(60)20-23-46(45)61)37-69(54)36-40-14-8-6-9-15-40/h6,8-9,14-15,18-25,35,37,39,42,52-53H,7,10-13,16-17,26-34,36,38H2,1-5H3,(H,64,78)(H,65,76)(H,67,73)(H3,62,63,77)/t42-,52+,53+/m1/s1
• InChIKey: HLULRCOZNLPDMV-QLXPITPESA-N
• XLogP: 7.62
• TPSA: 256.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.31
LogP ≤ 5	7.62
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 [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate (CID 158517432) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCN(C(=O)N2CCOCC2)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate?

The InChIKey is HLULRCOZNLPDMV-QLXPITPESA-N. The full InChI is InChI=1S/C59H76F2N10O10/c1-39(2)52(67-49(73)17-10-7-11-28-70-50(74)24-25-51(70)75)48(72)34-42(16-12-26-63-56(62)77)55(76)65-44-21-18-41(19-22-44)38-81-57(78)64-27-13-29-71(58(79)68-30-32-80-33-31-68)53(59(3,4)5)54-66-47(45-35-43(60)20-23-46(45)61)37-69(54)36-40-14-8-6-9-15-40/h6,8-9,14-15,18-25,35,37,39,42,52-53H,7,10-13,16-17,26-34,36,38H2,1-5H3,(H,64,78)(H,65,76)(H,67,73)(H3,62,63,77)/t42-,52+,53+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate has a molecular weight of 1123.31 g/mol, XLogP of 7.62, 28 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate is sourced from PubChem (CID 158517432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).