N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide

C34H38N8O3 — CID 122555053

IUPACN-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
SMILESCc1cc2nc(C3CC3)nn2cc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C34H38N8O3/c1-19-14-30-39-31(23-10-11-23)40-41(30)18-26(19)22-6-2-20(3-7-22)15-27(36)33(44)42(32(43)24-8-4-21(17-35)5-9-24)25-12-13-28-29(16-25)38-34(45)37-28/h2-3,6-7,12-14,16,18,21,23-24,27H,4-5,8-11,15,17,35-36H2,1H3,(H2,37,38,45)/t21?,24?,27-/m0/s1
InChIKeyLQSOASBQWBEQJX-CGYPVTCASA-N
MW606.73 g/mol
LogP3.95
Rot. Bonds8

About N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide

N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide (PubChem CID 122555053) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
PubChem CID122555053
Molecular FormulaC34H38N8O3
Molecular Weight606.73 g/mol
Exact Mass606.31
IUPAC NameN-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
SMILESCc1cc2nc(C3CC3)nn2cc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C34H38N8O3/c1-19-14-30-39-31(23-10-11-23)40-41(30)18-26(19)22-6-2-20(3-7-22)15-27(36)33(44)42(32(43)24-8-4-21(17-35)5-9-24)25-12-13-28-29(16-25)38-34(45)37-28/h2-3,6-7,12-14,16,18,21,23-24,27H,4-5,8-11,15,17,35-36H2,1H3,(H2,37,38,45)/t21?,24?,27-/m0/s1
InChIKeyLQSOASBQWBEQJX-CGYPVTCASA-N
XLogP3.95
TPSA168.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide (CID 122555053) is N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide is Cc1cc2nc(C3CC3)nn2cc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The InChIKey is LQSOASBQWBEQJX-CGYPVTCASA-N. The full InChI is InChI=1S/C34H38N8O3/c1-19-14-30-39-31(23-10-11-23)40-41(30)18-26(19)22-6-2-20(3-7-22)15-27(36)33(44)42(32(43)24-8-4-21(17-35)5-9-24)25-12-13-28-29(16-25)38-34(45)37-28/h2-3,6-7,12-14,16,18,21,23-24,27H,4-5,8-11,15,17,35-36H2,1H3,(H2,37,38,45)/t21?,24?,27-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-[4-(2-cyclopropyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 122555053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).