5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride

C37H47ClN10O3 — CID 122441789

IUPAC5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride
SMILESCc1nc(C(=O)N[C@@H]2CCN[C@H](C)C2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C37H46N10O3.ClH/c1-22-19-29(17-18-40-22)42-36(49)32-16-15-31(23(2)41-32)26-7-3-24(4-8-26)20-33(34(39)48)47(37(50)28-9-5-25(21-38)6-10-28)30-13-11-27(12-14-30)35-43-45-46-44-35;/h3-4,7-8,11-16,22,25,28-29,33,40H,5-6,9-10,17-21,38H2,1-2H3,(H2,39,48)(H,42,49)(H,43,44,45,46);1H/t22-,25?,28?,29-,33+;/m1./s1
InChIKeyXGWGOMHQDRPFKN-QUPMBJSMSA-N
MW715.30 g/mol
LogP3.72
Rot. Bonds11

About 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride

5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride (PubChem CID 122441789) has the molecular formula C37H47ClN10O3 and a molecular weight of 715.30 g/mol. Its IUPAC name is 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride
PubChem CID122441789
Molecular FormulaC37H47ClN10O3
Molecular Weight715.30 g/mol
Exact Mass714.35
IUPAC Name5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride
SMILESCc1nc(C(=O)N[C@@H]2CCN[C@H](C)C2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C37H46N10O3.ClH/c1-22-19-29(17-18-40-22)42-36(49)32-16-15-31(23(2)41-32)26-7-3-24(4-8-26)20-33(34(39)48)47(37(50)28-9-5-25(21-38)6-10-28)30-13-11-27(12-14-30)35-43-45-46-44-35;/h3-4,7-8,11-16,22,25,28-29,33,40H,5-6,9-10,17-21,38H2,1-2H3,(H2,39,48)(H,42,49)(H,43,44,45,46);1H/t22-,25?,28?,29-,33+;/m1./s1
InChIKeyXGWGOMHQDRPFKN-QUPMBJSMSA-N
XLogP3.72
TPSA197.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.30
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride
CID 122441536
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122441595
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
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
5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide
CID 122441650
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
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
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
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-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122555137
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 122528374
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride (CID 122441789) is 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride is Cc1nc(C(=O)N[C@@H]2CCN[C@H](C)C2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl.
What is the InChIKey of 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride?
The InChIKey is XGWGOMHQDRPFKN-QUPMBJSMSA-N. The full InChI is InChI=1S/C37H46N10O3.ClH/c1-22-19-29(17-18-40-22)42-36(49)32-16-15-31(23(2)41-32)26-7-3-24(4-8-26)20-33(34(39)48)47(37(50)28-9-5-25(21-38)6-10-28)30-13-11-27(12-14-30)35-43-45-46-44-35;/h3-4,7-8,11-16,22,25,28-29,33,40H,5-6,9-10,17-21,38H2,1-2H3,(H2,39,48)(H,42,49)(H,43,44,45,46);1H/t22-,25?,28?,29-,33+;/m1./s1.
What are the key properties of 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride?
5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride has a molecular weight of 715.30 g/mol, XLogP of 3.72, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 122441789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).