[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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

C54H68N14O5 — CID 139559972

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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[C@H](CCCNC(N)=O)NC[C@@H](NCCCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C54H68N14O5/c1-36(2)46(56-24-6-4-5-7-26-67-49(69)21-22-50(67)70)30-59-44(11-9-25-57-53(55)71)29-58-42-17-13-38(14-18-42)34-73-54(72)66-27-23-39-15-19-43(28-41(39)32-66)60-31-47-64-51(40-16-20-48-61-35-62-68(48)33-40)52(65-47)45-12-8-10-37(3)63-45/h8,10,12-22,28,33,35-36,44,46,56,58-60H,4-7,9,11,23-27,29-32,34H2,1-3H3,(H,64,65)(H3,55,57,71)/t44-,46+/m0/s1
InChIKeyQSMIONIISGLGFX-HWFLAPBPSA-N
MW993.23 g/mol
LogP6.72
Rot. Bonds26

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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 139559972) has the molecular formula C54H68N14O5 and a molecular weight of 993.23 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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 CID139559972
Molecular FormulaC54H68N14O5
Molecular Weight993.23 g/mol
Exact Mass992.55
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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[C@H](CCCNC(N)=O)NC[C@@H](NCCCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C54H68N14O5/c1-36(2)46(56-24-6-4-5-7-26-67-49(69)21-22-50(67)70)30-59-44(11-9-25-57-53(55)71)29-58-42-17-13-38(14-18-42)34-73-54(72)66-27-23-39-15-19-43(28-41(39)32-66)60-31-47-64-51(40-16-20-48-61-35-62-68(48)33-40)52(65-47)45-12-8-10-37(3)63-45/h8,10,12-22,28,33,35-36,44,46,56,58-60H,4-7,9,11,23-27,29-32,34H2,1-3H3,(H,64,65)(H3,55,57,71)/t44-,46+/m0/s1
InChIKeyQSMIONIISGLGFX-HWFLAPBPSA-N
XLogP6.72
TPSA241.92 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.23
LogP ≤ 56.72
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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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 139559972) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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[C@H](CCCNC(N)=O)NC[C@@H](NCCCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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 QSMIONIISGLGFX-HWFLAPBPSA-N. The full InChI is InChI=1S/C54H68N14O5/c1-36(2)46(56-24-6-4-5-7-26-67-49(69)21-22-50(67)70)30-59-44(11-9-25-57-53(55)71)29-58-42-17-13-38(14-18-42)34-73-54(72)66-27-23-39-15-19-43(28-41(39)32-66)60-31-47-64-51(40-16-20-48-61-35-62-68(48)33-40)52(65-47)45-12-8-10-37(3)63-45/h8,10,12-22,28,33,35-36,44,46,56,58-60H,4-7,9,11,23-27,29-32,34H2,1-3H3,(H,64,65)(H3,55,57,71)/t44-,46+/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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 993.23 g/mol, XLogP of 6.72, 26 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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]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 139559972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).