[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

C52H63N13O8 — CID 139569294

IUPAC[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1cccc(-c2[nH]c(C34CCC(NC(=O)OCc5ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)(CC3)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C52H63N13O8/c1-32(2)43(60-40(66)12-5-4-6-28-64-41(67)19-20-42(64)68)47(70)59-38(11-8-27-54-49(53)71)46(69)58-36-16-13-34(14-17-36)30-73-50(72)63-52-24-21-51(22-25-52,23-26-52)48-61-44(35-15-18-39-55-31-56-65(39)29-35)45(62-48)37-10-7-9-33(3)57-37/h7,9-10,13-20,29,31-32,38,43H,4-6,8,11-12,21-28,30H2,1-3H3,(H,58,69)(H,59,70)(H,60,66)(H,61,62)(H,63,72)(H3,53,54,71)/t38?,43-,51?,52?/m0/s1
InChIKeyVYRKRIPBADHWEZ-PURSVXFBSA-N
MW998.16 g/mol
LogP5.26
Rot. Bonds22

About [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 139569294) has the molecular formula C52H63N13O8 and a molecular weight of 998.16 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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID139569294
Molecular FormulaC52H63N13O8
Molecular Weight998.16 g/mol
Exact Mass997.49
IUPAC Name[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1cccc(-c2[nH]c(C34CCC(NC(=O)OCc5ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)(CC3)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C52H63N13O8/c1-32(2)43(60-40(66)12-5-4-6-28-64-41(67)19-20-42(64)68)47(70)59-38(11-8-27-54-49(53)71)46(69)58-36-16-13-34(14-17-36)30-73-50(72)63-52-24-21-51(22-25-52,23-26-52)48-61-44(35-15-18-39-55-31-56-65(39)29-35)45(62-48)37-10-7-9-33(3)57-37/h7,9-10,13-20,29,31-32,38,43H,4-6,8,11-12,21-28,30H2,1-3H3,(H,58,69)(H,59,70)(H,60,66)(H,61,62)(H,63,72)(H3,53,54,71)/t38?,43-,51?,52?/m0/s1
InChIKeyVYRKRIPBADHWEZ-PURSVXFBSA-N
XLogP5.26
TPSA289.89 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500998.16
LogP ≤ 55.26
H-Bond Donors ≤ 57
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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 139569294) is [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1cccc(-c2[nH]c(C34CCC(NC(=O)OCc5ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)(CC3)CC4)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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is VYRKRIPBADHWEZ-PURSVXFBSA-N. The full InChI is InChI=1S/C52H63N13O8/c1-32(2)43(60-40(66)12-5-4-6-28-64-41(67)19-20-42(64)68)47(70)59-38(11-8-27-54-49(53)71)46(69)58-36-16-13-34(14-17-36)30-73-50(72)63-52-24-21-51(22-25-52,23-26-52)48-61-44(35-15-18-39-55-31-56-65(39)29-35)45(62-48)37-10-7-9-33(3)57-37/h7,9-10,13-20,29,31-32,38,43H,4-6,8,11-12,21-28,30H2,1-3H3,(H,58,69)(H,59,70)(H,60,66)(H,61,62)(H,63,72)(H3,53,54,71)/t38?,43-,51?,52?/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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 998.16 g/mol, XLogP of 5.26, 22 rotatable bonds, 7 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-[4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 139569294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).