[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate

C52H63FN12O8 — CID 159724182

IUPAC[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)[C@H]3CCCC[C@@H]3F)nc2-c2ccn3ncnc3c2)n1
InChIInChI=1S/C52H63FN12O8/c1-32(2)47(62-44(67)16-5-4-8-25-63-45(68)21-22-46(63)69)41(66)27-36(12-10-24-55-51(54)71)50(70)59-37-19-17-34(18-20-37)30-73-52(72)64(40-15-7-6-13-38(40)53)29-42-60-48(35-23-26-65-43(28-35)56-31-57-65)49(61-42)39-14-9-11-33(3)58-39/h9,11,14,17-23,26,28,31-32,36,38,40,47H,4-8,10,12-13,15-16,24-25,27,29-30H2,1-3H3,(H,59,70)(H,60,61)(H,62,67)(H3,54,55,71)/t36-,38+,40+,47+/m1/s1
InChIKeyNAKPZMQALDEFSX-FJQONGCKSA-N
MW1003.15 g/mol
LogP6.50
Rot. Bonds24

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 159724182) has the molecular formula C52H63FN12O8 and a molecular weight of 1003.15 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-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]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-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate
PubChem CID159724182
Molecular FormulaC52H63FN12O8
Molecular Weight1003.15 g/mol
Exact Mass1002.49
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-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)[C@H]3CCCC[C@@H]3F)nc2-c2ccn3ncnc3c2)n1
InChIInChI=1S/C52H63FN12O8/c1-32(2)47(62-44(67)16-5-4-8-25-63-45(68)21-22-46(63)69)41(66)27-36(12-10-24-55-51(54)71)50(70)59-37-19-17-34(18-20-37)30-73-52(72)64(40-15-7-6-13-38(40)53)29-42-60-48(35-23-26-65-43(28-35)56-31-57-65)49(61-42)39-14-9-11-33(3)58-39/h9,11,14,17-23,26,28,31-32,36,38,40,47H,4-8,10,12-13,15-16,24-25,27,29-30H2,1-3H3,(H,59,70)(H,60,61)(H,62,67)(H3,54,55,71)/t36-,38+,40+,47+/m1/s1
InChIKeyNAKPZMQALDEFSX-FJQONGCKSA-N
XLogP6.50
TPSA269.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.15
LogP ≤ 56.50
H-Bond Donors ≤ 55
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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]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-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate (CID 159724182) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]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-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]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-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate is Cc1cccc(-c2[nH]c(CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)[C@H]3CCCC[C@@H]3F)nc2-c2ccn3ncnc3c2)n1.
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-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is NAKPZMQALDEFSX-FJQONGCKSA-N. The full InChI is InChI=1S/C52H63FN12O8/c1-32(2)47(62-44(67)16-5-4-8-25-63-45(68)21-22-46(63)69)41(66)27-36(12-10-24-55-51(54)71)50(70)59-37-19-17-34(18-20-37)30-73-52(72)64(40-15-7-6-13-38(40)53)29-42-60-48(35-23-26-65-43(28-35)56-31-57-65)49(61-42)39-14-9-11-33(3)58-39/h9,11,14,17-23,26,28,31-32,36,38,40,47H,4-8,10,12-13,15-16,24-25,27,29-30H2,1-3H3,(H,59,70)(H,60,61)(H,62,67)(H3,54,55,71)/t36-,38+,40+,47+/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-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate?
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 1003.15 g/mol, XLogP of 6.50, 24 rotatable bonds, 5 hydrogen bond donors, and 13 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-[(1S,2S)-2-fluorocyclohexyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 159724182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).