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

C34H42ClFN10O2 — CID 122554296

IUPAC4-(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
SMILESCc1cc(N2CCNCC2)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)c(F)c2)cc1.Cl
InChIInChI=1S/C34H41FN10O2.ClH/c1-21-16-31(44-14-12-38-13-15-44)39-20-28(21)24-6-2-22(3-7-24)17-30(37)34(47)45(33(46)25-8-4-23(19-36)5-9-25)26-10-11-27(29(35)18-26)32-40-42-43-41-32;/h2-3,6-7,10-11,16,18,20,23,25,30,38H,4-5,8-9,12-15,17,19,36-37H2,1H3,(H,40,41,42,43);1H/t23?,25?,30-;/m0./s1
InChIKeySTORQBNVMHGZMW-OPROEDCSSA-N
MW677.23 g/mol
LogP3.40
Rot. Bonds9

About 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

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 (PubChem CID 122554296) has the molecular formula C34H42ClFN10O2 and a molecular weight of 677.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID122554296
Molecular FormulaC34H42ClFN10O2
Molecular Weight677.23 g/mol
Exact Mass676.32
IUPAC Name4-(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
SMILESCc1cc(N2CCNCC2)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)c(F)c2)cc1.Cl
InChIInChI=1S/C34H41FN10O2.ClH/c1-21-16-31(44-14-12-38-13-15-44)39-20-28(21)24-6-2-22(3-7-24)17-30(37)34(47)45(33(46)25-8-4-23(19-36)5-9-25)26-10-11-27(29(35)18-26)32-40-42-43-41-32;/h2-3,6-7,10-11,16,18,20,23,25,30,38H,4-5,8-9,12-15,17,19,36-37H2,1H3,(H,40,41,42,43);1H/t23?,25?,30-;/m0./s1
InChIKeySTORQBNVMHGZMW-OPROEDCSSA-N
XLogP3.40
TPSA172.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.23
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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)-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
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
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-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122554984
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CCNCC2)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)c(F)c2)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is STORQBNVMHGZMW-OPROEDCSSA-N. The full InChI is InChI=1S/C34H41FN10O2.ClH/c1-21-16-31(44-14-12-38-13-15-44)39-20-28(21)24-6-2-22(3-7-24)17-30(37)34(47)45(33(46)25-8-4-23(19-36)5-9-25)26-10-11-27(29(35)18-26)32-40-42-43-41-32;/h2-3,6-7,10-11,16,18,20,23,25,30,38H,4-5,8-9,12-15,17,19,36-37H2,1H3,(H,40,41,42,43);1H/t23?,25?,30-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 677.23 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 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-piperazin-1-yl-3-pyridinyl)phenyl]propanoyl]-N-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122554296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).