4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

C30H33ClN6O4 — CID 137091478

IUPAC4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N(c2ccc(-c3noc(=O)[nH]3)cc2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C(N)=O)CC1
InChIInChI=1S/C30H32N6O4.ClH/c31-18-20-3-7-24(8-4-20)29(38)36(25-11-9-23(10-12-25)28-34-30(39)40-35-28)26(27(32)37)17-19-1-5-21(6-2-19)22-13-15-33-16-14-22;/h1-2,5-6,9-16,20,24,26H,3-4,7-8,17-18,31H2,(H2,32,37)(H,34,35,39);1H/t20?,24?,26-;/m0./s1
InChIKeyRXEIEBSLFPBYOI-JAZQAKSVSA-N
MW577.09 g/mol
LogP3.71
Rot. Bonds9

About 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 137091478) has the molecular formula C30H33ClN6O4 and a molecular weight of 577.09 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID137091478
Molecular FormulaC30H33ClN6O4
Molecular Weight577.09 g/mol
Exact Mass576.23
IUPAC Name4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N(c2ccc(-c3noc(=O)[nH]3)cc2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C(N)=O)CC1
InChIInChI=1S/C30H32N6O4.ClH/c31-18-20-3-7-24(8-4-20)29(38)36(25-11-9-23(10-12-25)28-34-30(39)40-35-28)26(27(32)37)17-19-1-5-21(6-2-19)22-13-15-33-16-14-22;/h1-2,5-6,9-16,20,24,26H,3-4,7-8,17-18,31H2,(H2,32,37)(H,34,35,39);1H/t20?,24?,26-;/m0./s1
InChIKeyRXEIEBSLFPBYOI-JAZQAKSVSA-N
XLogP3.71
TPSA161.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.09
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide
CID 137091477
4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122554289
4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122554235
N-[(2S)-1-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122554407
4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride
CID 122554338
4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122554093
4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(3-methyl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide
CID 122554339
N-[(2S)-1-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122554381
N-[(2S)-1-amino-3-(4-isoquinolin-4-ylphenyl)-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122555076
4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122554133
N-[(2S)-1-amino-3-[3-(5-amino-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122484008
4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122484238

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (CID 137091478) is 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NCC1CCC(C(=O)N(c2ccc(-c3noc(=O)[nH]3)cc2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C(N)=O)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is RXEIEBSLFPBYOI-JAZQAKSVSA-N. The full InChI is InChI=1S/C30H32N6O4.ClH/c31-18-20-3-7-24(8-4-20)29(38)36(25-11-9-23(10-12-25)28-34-30(39)40-35-28)26(27(32)37)17-19-1-5-21(6-2-19)22-13-15-33-16-14-22;/h1-2,5-6,9-16,20,24,26H,3-4,7-8,17-18,31H2,(H2,32,37)(H,34,35,39);1H/t20?,24?,26-;/m0./s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 577.09 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 137091478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).