[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate

C60H79F3N10O10 — CID 144716195

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate (PubChem CID 144716195) has the molecular formula C60H79F3N10O10 and a molecular weight of 1157.35 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate
• PubChem CID: 144716195
• Molecular Formula: C60H79F3N10O10
• Molecular Weight: 1157.35 g/mol
• Exact Mass: 1156.59
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate
• SMILES: CCCC(CCC)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@@H](CF)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(=O)[C@H](C)O
• InChI: InChI=1S/C60H79F3N10O10/c1-6-15-42(16-7-2)54(55-68-49(46-33-43(62)23-26-47(46)63)36-71(55)35-40-17-10-8-11-18-40)73(58(80)39(5)74)32-29-45(34-61)67-60(82)83-37-41-21-24-44(25-22-41)66-56(78)48(19-14-30-65-59(64)81)69-57(79)53(38(3)4)70-50(75)20-12-9-13-31-72-51(76)27-28-52(72)77/h8,10-11,17-18,21-28,33,36,38-39,42,45,48,53-54,74H,6-7,9,12-16,19-20,29-32,34-35,37H2,1-5H3,(H,66,78)(H,67,82)(H,69,79)(H,70,75)(H3,64,65,81)/t39-,45-,48-,53-,54+/m0/s1
• InChIKey: JRPDNRVYNSJVEI-CYTBDQJOSA-N
• XLogP: 7.50
• TPSA: 276.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1157.35
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	7
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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate (CID 144716195) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate is CCCC(CCC)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@@H](CF)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(=O)[C@H](C)O.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate?

The InChIKey is JRPDNRVYNSJVEI-CYTBDQJOSA-N. The full InChI is InChI=1S/C60H79F3N10O10/c1-6-15-42(16-7-2)54(55-68-49(46-33-43(62)23-26-47(46)63)36-71(55)35-40-17-10-8-11-18-40)73(58(80)39(5)74)32-29-45(34-61)67-60(82)83-37-41-21-24-44(25-22-41)66-56(78)48(19-14-30-65-59(64)81)69-57(79)53(38(3)4)70-50(75)20-12-9-13-31-72-51(76)27-28-52(72)77/h8,10-11,17-18,21-28,33,36,38-39,42,45,48,53-54,74H,6-7,9,12-16,19-20,29-32,34-35,37H2,1-5H3,(H,66,78)(H,67,82)(H,69,79)(H,70,75)(H3,64,65,81)/t39-,45-,48-,53-,54+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate has a molecular weight of 1157.35 g/mol, XLogP of 7.50, 34 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate is sourced from PubChem (CID 144716195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).