4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

C36H45ClN10O3 — CID 122441809

IUPAC4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N2CCN(C)CC2)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C36H44N10O3.ClH/c1-23-19-32(36(49)45-17-15-44(2)16-18-45)39-22-30(23)26-7-3-24(4-8-26)20-31(38)35(48)46(34(47)28-9-5-25(21-37)6-10-28)29-13-11-27(12-14-29)33-40-42-43-41-33;/h3-4,7-8,11-14,19,22,25,28,31H,5-6,9-10,15-18,20-21,37-38H2,1-2H3,(H,40,41,42,43);1H/t25?,28?,31-;/m0./s1
InChIKeyVWAGMZOQRJXSSC-RTWRPOEWSA-N
MW701.28 g/mol
LogP3.24
Rot. Bonds9

About 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122441809) has the molecular formula C36H45ClN10O3 and a molecular weight of 701.28 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID122441809
Molecular FormulaC36H45ClN10O3
Molecular Weight701.28 g/mol
Exact Mass700.34
IUPAC Name4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N2CCN(C)CC2)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C36H44N10O3.ClH/c1-23-19-32(36(49)45-17-15-44(2)16-18-45)39-22-30(23)26-7-3-24(4-8-26)20-31(38)35(48)46(34(47)28-9-5-25(21-37)6-10-28)29-13-11-27(12-14-29)33-40-42-43-41-33;/h3-4,7-8,11-14,19,22,25,28,31H,5-6,9-10,15-18,20-21,37-38H2,1-2H3,(H,40,41,42,43);1H/t25?,28?,31-;/m0./s1
InChIKeyVWAGMZOQRJXSSC-RTWRPOEWSA-N
XLogP3.24
TPSA180.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.28
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-4-methyl-N-piperidin-4-ylpyridine-2-carboxamide
CID 122441742
5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride
CID 122441787
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-oxo-2-piperidin-1-yl-1H-pyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122554344
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(4-methyl-6-piperazin-1-yl-3-pyridinyl)phenyl]propanoyl]-N-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122554296
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122555126
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122554984
N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122554357
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122554284
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122554129
4-(aminomethyl)-N-[(2S)-2-amino-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122484182
5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 122441770
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122554061

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (CID 122441809) is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is Cc1cc(C(=O)N2CCN(C)CC2)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is VWAGMZOQRJXSSC-RTWRPOEWSA-N. The full InChI is InChI=1S/C36H44N10O3.ClH/c1-23-19-32(36(49)45-17-15-44(2)16-18-45)39-22-30(23)26-7-3-24(4-8-26)20-31(38)35(48)46(34(47)28-9-5-25(21-37)6-10-28)29-13-11-27(12-14-29)33-40-42-43-41-33;/h3-4,7-8,11-14,19,22,25,28,31H,5-6,9-10,15-18,20-21,37-38H2,1-2H3,(H,40,41,42,43);1H/t25?,28?,31-;/m0./s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 701.28 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-[4-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122441809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).