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

C52H58FN13O8 — CID 155582290

IUPAC[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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(Cc3ccccc3F)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C52H58FN13O8/c1-32(2)46(63-43(67)16-5-4-8-26-65-44(68)23-24-45(65)69)50(71)60-40(15-10-25-55-51(54)72)49(70)59-37-20-17-34(18-21-37)30-74-52(73)64(27-35-12-6-7-13-38(35)53)29-41-61-47(36-19-22-42-56-31-57-66(42)28-36)48(62-41)39-14-9-11-33(3)58-39/h6-7,9,11-14,17-24,28,31-32,40,46H,4-5,8,10,15-16,25-27,29-30H2,1-3H3,(H,59,70)(H,60,71)(H,61,62)(H,63,67)(H3,54,55,72)/t40?,46-/m0/s1
InChIKeyAGTIYPVZKCEJEY-BONLUEMTSA-N
MW1012.12 g/mol
LogP5.47
Rot. Bonds24

About [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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 155582290) has the molecular formula C52H58FN13O8 and a molecular weight of 1012.12 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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 CID155582290
Molecular FormulaC52H58FN13O8
Molecular Weight1012.12 g/mol
Exact Mass1011.45
IUPAC Name[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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(Cc3ccccc3F)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C52H58FN13O8/c1-32(2)46(63-43(67)16-5-4-8-26-65-44(68)23-24-45(65)69)50(71)60-40(15-10-25-55-51(54)72)49(70)59-37-20-17-34(18-21-37)30-74-52(73)64(27-35-12-6-7-13-38(35)53)29-41-61-47(36-19-22-42-56-31-57-66(42)28-36)48(62-41)39-14-9-11-33(3)58-39/h6-7,9,11-14,17-24,28,31-32,40,46H,4-5,8,10,15-16,25-27,29-30H2,1-3H3,(H,59,70)(H,60,71)(H,61,62)(H,63,67)(H3,54,55,72)/t40?,46-/m0/s1
InChIKeyAGTIYPVZKCEJEY-BONLUEMTSA-N
XLogP5.47
TPSA281.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001012.12
LogP ≤ 55.47
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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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 155582290) is [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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(Cc3ccccc3F)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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 AGTIYPVZKCEJEY-BONLUEMTSA-N. The full InChI is InChI=1S/C52H58FN13O8/c1-32(2)46(63-43(67)16-5-4-8-26-65-44(68)23-24-45(65)69)50(71)60-40(15-10-25-55-51(54)72)49(70)59-37-20-17-34(18-21-37)30-74-52(73)64(27-35-12-6-7-13-38(35)53)29-41-61-47(36-19-22-42-56-31-57-66(42)28-36)48(62-41)39-14-9-11-33(3)58-39/h6-7,9,11-14,17-24,28,31-32,40,46H,4-5,8,10,15-16,25-27,29-30H2,1-3H3,(H,59,70)(H,60,71)(H,61,62)(H,63,67)(H3,54,55,72)/t40?,46-/m0/s1.
What are the key properties of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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 1012.12 g/mol, XLogP of 5.47, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2-fluorophenyl)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 155582290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).