[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C54H62N14O8 — CID 139569234

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cccc(-c2[nH]c(CNc3ccc4c(c3)CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C54H62N14O8/c1-33(2)48(65-45(69)12-5-4-6-25-67-46(70)21-22-47(67)71)52(73)62-42(11-8-24-56-53(55)74)51(72)61-39-17-13-35(14-18-39)31-76-54(75)66-26-23-36-15-19-40(27-38(36)29-66)57-28-43-63-49(37-16-20-44-58-32-59-68(44)30-37)50(64-43)41-10-7-9-34(3)60-41/h7,9-10,13-22,27,30,32-33,42,48,57H,4-6,8,11-12,23-26,28-29,31H2,1-3H3,(H,61,72)(H,62,73)(H,63,64)(H,65,69)(H3,55,56,74)/t42-,48?/m0/s1
InChIKeyGYEACCIRGZGGMY-NAHYDDOLSA-N
MW1035.18 g/mol
LogP5.29
Rot. Bonds23

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 139569234) has the molecular formula C54H62N14O8 and a molecular weight of 1035.18 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID139569234
Molecular FormulaC54H62N14O8
Molecular Weight1035.18 g/mol
Exact Mass1034.49
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cccc(-c2[nH]c(CNc3ccc4c(c3)CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C54H62N14O8/c1-33(2)48(65-45(69)12-5-4-6-25-67-46(70)21-22-47(67)71)52(73)62-42(11-8-24-56-53(55)74)51(72)61-39-17-13-35(14-18-39)31-76-54(75)66-26-23-36-15-19-40(27-38(36)29-66)57-28-43-63-49(37-16-20-44-58-32-59-68(44)30-37)50(64-43)41-10-7-9-34(3)60-41/h7,9-10,13-22,27,30,32-33,42,48,57H,4-6,8,11-12,23-26,28-29,31H2,1-3H3,(H,61,72)(H,62,73)(H,63,64)(H,65,69)(H3,55,56,74)/t42-,48?/m0/s1
InChIKeyGYEACCIRGZGGMY-NAHYDDOLSA-N
XLogP5.29
TPSA293.13 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001035.18
LogP ≤ 55.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 139569234) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cccc(-c2[nH]c(CNc3ccc4c(c3)CN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GYEACCIRGZGGMY-NAHYDDOLSA-N. The full InChI is InChI=1S/C54H62N14O8/c1-33(2)48(65-45(69)12-5-4-6-25-67-46(70)21-22-47(67)71)52(73)62-42(11-8-24-56-53(55)74)51(72)61-39-17-13-35(14-18-39)31-76-54(75)66-26-23-36-15-19-40(27-38(36)29-66)57-28-43-63-49(37-16-20-44-58-32-59-68(44)30-37)50(64-43)41-10-7-9-34(3)60-41/h7,9-10,13-22,27,30,32-33,42,48,57H,4-6,8,11-12,23-26,28-29,31H2,1-3H3,(H,61,72)(H,62,73)(H,63,64)(H,65,69)(H3,55,56,74)/t42-,48?/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 1035.18 g/mol, XLogP of 5.29, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 139569234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).