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

C53H59F2N13O8 — CID 155582348

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-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(CCc3ccc(F)cc3F)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/C53H59F2N13O8/c1-32(2)47(65-44(69)12-5-4-6-25-67-45(70)21-22-46(67)71)51(73)62-41(11-8-24-57-52(56)74)50(72)61-38-18-13-34(14-19-38)30-76-53(75)66(26-23-35-15-17-37(54)27-39(35)55)29-42-63-48(36-16-20-43-58-31-59-68(43)28-36)49(64-42)40-10-7-9-33(3)60-40/h7,9-10,13-22,27-28,31-32,41,47H,4-6,8,11-12,23-26,29-30H2,1-3H3,(H,61,72)(H,62,73)(H,63,64)(H,65,69)(H3,56,57,74)
InChIKeyHWALRAYZDFBKHC-UHFFFAOYSA-N
MW1044.13 g/mol
LogP5.65
Rot. Bonds25

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-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-(2,4-difluorophenyl)ethyl]-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 155582348) has the molecular formula C53H59F2N13O8 and a molecular weight of 1044.13 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-(2,4-difluorophenyl)ethyl]-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-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
PubChem CID155582348
Molecular FormulaC53H59F2N13O8
Molecular Weight1044.13 g/mol
Exact Mass1043.46
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-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(CCc3ccc(F)cc3F)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/C53H59F2N13O8/c1-32(2)47(65-44(69)12-5-4-6-25-67-45(70)21-22-46(67)71)51(73)62-41(11-8-24-57-52(56)74)50(72)61-38-18-13-34(14-19-38)30-76-53(75)66(26-23-35-15-17-37(54)27-39(35)55)29-42-63-48(36-16-20-43-58-31-59-68(43)28-36)49(64-42)40-10-7-9-33(3)60-40/h7,9-10,13-22,27-28,31-32,41,47H,4-6,8,11-12,23-26,29-30H2,1-3H3,(H,61,72)(H,62,73)(H,63,64)(H,65,69)(H3,56,57,74)
InChIKeyHWALRAYZDFBKHC-UHFFFAOYSA-N
XLogP5.65
TPSA281.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001044.13
LogP ≤ 55.65
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-(2,4-difluorophenyl)ethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,4-difluorophenyl)ethyl]-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-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate (CID 155582348) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-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-(2,4-difluorophenyl)ethyl]-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-(2,4-difluorophenyl)ethyl]-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(CCc3ccc(F)cc3F)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-(2,4-difluorophenyl)ethyl]-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 HWALRAYZDFBKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59F2N13O8/c1-32(2)47(65-44(69)12-5-4-6-25-67-45(70)21-22-46(67)71)51(73)62-41(11-8-24-57-52(56)74)50(72)61-38-18-13-34(14-19-38)30-76-53(75)66(26-23-35-15-17-37(54)27-39(35)55)29-42-63-48(36-16-20-43-58-31-59-68(43)28-36)49(64-42)40-10-7-9-33(3)60-40/h7,9-10,13-22,27-28,31-32,41,47H,4-6,8,11-12,23-26,29-30H2,1-3H3,(H,61,72)(H,62,73)(H,63,64)(H,65,69)(H3,56,57,74).
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-(2,4-difluorophenyl)ethyl]-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-(2,4-difluorophenyl)ethyl]-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 1044.13 g/mol, XLogP of 5.65, 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-(2,4-difluorophenyl)ethyl]-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 155582348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).