[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate

C58H61F2N13O8 — CID 155582347

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(Cc3ccccc3-c3cc(F)cc(F)c3)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C58H61F2N13O8/c1-35(2)52(70-49(74)16-5-4-8-26-72-50(75)23-24-51(72)76)56(78)67-46(15-10-25-62-57(61)79)55(77)66-43-20-17-37(18-21-43)33-81-58(80)71(30-38-12-6-7-13-44(38)40-27-41(59)29-42(60)28-40)32-47-68-53(39-19-22-48-63-34-64-73(48)31-39)54(69-47)45-14-9-11-36(3)65-45/h6-7,9,11-14,17-24,27-29,31,34-35,46,52H,4-5,8,10,15-16,25-26,30,32-33H2,1-3H3,(H,66,77)(H,67,78)(H,68,69)(H,70,74)(H3,61,62,79)
InChIKeyILNHVOMUWQMOLJ-UHFFFAOYSA-N
MW1106.20 g/mol
LogP7.27
Rot. Bonds25

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 155582347) has the molecular formula C58H61F2N13O8 and a molecular weight of 1106.20 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
PubChem CID155582347
Molecular FormulaC58H61F2N13O8
Molecular Weight1106.20 g/mol
Exact Mass1105.47
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(Cc3ccccc3-c3cc(F)cc(F)c3)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C58H61F2N13O8/c1-35(2)52(70-49(74)16-5-4-8-26-72-50(75)23-24-51(72)76)56(78)67-46(15-10-25-62-57(61)79)55(77)66-43-20-17-37(18-21-43)33-81-58(80)71(30-38-12-6-7-13-44(38)40-27-41(59)29-42(60)28-40)32-47-68-53(39-19-22-48-63-34-64-73(48)31-39)54(69-47)45-14-9-11-36(3)65-45/h6-7,9,11-14,17-24,27-29,31,34-35,46,52H,4-5,8,10,15-16,25-26,30,32-33H2,1-3H3,(H,66,77)(H,67,78)(H,68,69)(H,70,74)(H3,61,62,79)
InChIKeyILNHVOMUWQMOLJ-UHFFFAOYSA-N
XLogP7.27
TPSA281.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001106.20
LogP ≤ 57.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate (CID 155582347) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate is Cc1cccc(-c2[nH]c(CN(Cc3ccccc3-c3cc(F)cc(F)c3)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is ILNHVOMUWQMOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61F2N13O8/c1-35(2)52(70-49(74)16-5-4-8-26-72-50(75)23-24-51(72)76)56(78)67-46(15-10-25-62-57(61)79)55(77)66-43-20-17-37(18-21-43)33-81-58(80)71(30-38-12-6-7-13-44(38)40-27-41(59)29-42(60)28-40)32-47-68-53(39-19-22-48-63-34-64-73(48)31-39)54(69-47)45-14-9-11-36(3)65-45/h6-7,9,11-14,17-24,27-29,31,34-35,46,52H,4-5,8,10,15-16,25-26,30,32-33H2,1-3H3,(H,66,77)(H,67,78)(H,68,69)(H,70,74)(H3,61,62,79).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 1106.20 g/mol, XLogP of 7.27, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-(3,5-difluorophenyl)phenyl]methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 155582347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).