4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide

C34H40N8O3 — CID 122555014

IUPAC4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
SMILESCc1cc2[nH]c(C(C)C)nc2nc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C34H40N8O3/c1-18(2)30-37-28-14-19(3)29(40-31(28)41-30)22-8-4-20(5-9-22)15-25(36)33(44)42(32(43)23-10-6-21(17-35)7-11-23)24-12-13-26-27(16-24)39-34(45)38-26/h4-5,8-9,12-14,16,18,21,23,25H,6-7,10-11,15,17,35-36H2,1-3H3,(H,37,40,41)(H2,38,39,45)/t21?,23?,25-/m0/s1
InChIKeyIIOCPNZIIOVRPF-GCKKQHTFSA-N
MW608.75 g/mol
LogP4.42
Rot. Bonds8

About 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide (PubChem CID 122555014) has the molecular formula C34H40N8O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
PubChem CID122555014
Molecular FormulaC34H40N8O3
Molecular Weight608.75 g/mol
Exact Mass608.32
IUPAC Name4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
SMILESCc1cc2[nH]c(C(C)C)nc2nc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C34H40N8O3/c1-18(2)30-37-28-14-19(3)29(40-31(28)41-30)22-8-4-20(5-9-22)15-25(36)33(44)42(32(43)23-10-6-21(17-35)7-11-23)24-12-13-26-27(16-24)39-34(45)38-26/h4-5,8-9,12-14,16,18,21,23,25H,6-7,10-11,15,17,35-36H2,1-3H3,(H,37,40,41)(H2,38,39,45)/t21?,23?,25-/m0/s1
InChIKeyIIOCPNZIIOVRPF-GCKKQHTFSA-N
XLogP4.42
TPSA179.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.75
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-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 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide (CID 122555014) is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide is Cc1cc2[nH]c(C(C)C)nc2nc1-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 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The InChIKey is IIOCPNZIIOVRPF-GCKKQHTFSA-N. The full InChI is InChI=1S/C34H40N8O3/c1-18(2)30-37-28-14-19(3)29(40-31(28)41-30)22-8-4-20(5-9-22)15-25(36)33(44)42(32(43)23-10-6-21(17-35)7-11-23)24-12-13-26-27(16-24)39-34(45)38-26/h4-5,8-9,12-14,16,18,21,23,25H,6-7,10-11,15,17,35-36H2,1-3H3,(H,37,40,41)(H2,38,39,45)/t21?,23?,25-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 4.42, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]propanoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 122555014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).