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

C36H44N10O3 — CID 122441742

IUPAC5-[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
SMILESCc1cc(C(=O)NC2CCNCC2)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C36H44N10O3/c1-22-18-32(34(47)41-28-14-16-39-17-15-28)40-21-30(22)25-6-2-23(3-7-25)19-31(38)36(49)46(35(48)27-8-4-24(20-37)5-9-27)29-12-10-26(11-13-29)33-42-44-45-43-33/h2-3,6-7,10-13,18,21,24,27-28,31,39H,4-5,8-9,14-17,19-20,37-38H2,1H3,(H,41,47)(H,42,43,44,45)/t24?,27?,31-/m0/s1
InChIKeyKODYAHYLEHMEJI-YXKWMEBHSA-N
MW664.82 g/mol
LogP2.91
Rot. Bonds10

About 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

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 (PubChem CID 122441742) has the molecular formula C36H44N10O3 and a molecular weight of 664.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID122441742
Molecular FormulaC36H44N10O3
Molecular Weight664.82 g/mol
Exact Mass664.36
IUPAC Name5-[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
SMILESCc1cc(C(=O)NC2CCNCC2)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C36H44N10O3/c1-22-18-32(34(47)41-28-14-16-39-17-15-28)40-21-30(22)25-6-2-23(3-7-25)19-31(38)36(49)46(35(48)27-8-4-24(20-37)5-9-27)29-12-10-26(11-13-29)33-42-44-45-43-33/h2-3,6-7,10-13,18,21,24,27-28,31,39H,4-5,8-9,14-17,19-20,37-38H2,1H3,(H,41,47)(H,42,43,44,45)/t24?,27?,31-/m0/s1
InChIKeyKODYAHYLEHMEJI-YXKWMEBHSA-N
XLogP2.91
TPSA197.90 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.82
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 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]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride
CID 122441787
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-[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
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
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-(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-[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-(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-(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-[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-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122554984
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)NC2CCNCC2)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is KODYAHYLEHMEJI-YXKWMEBHSA-N. The full InChI is InChI=1S/C36H44N10O3/c1-22-18-32(34(47)41-28-14-16-39-17-15-28)40-21-30(22)25-6-2-23(3-7-25)19-31(38)36(49)46(35(48)27-8-4-24(20-37)5-9-27)29-12-10-26(11-13-29)33-42-44-45-43-33/h2-3,6-7,10-13,18,21,24,27-28,31,39H,4-5,8-9,14-17,19-20,37-38H2,1H3,(H,41,47)(H,42,43,44,45)/t24?,27?,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 664.82 g/mol, XLogP of 2.91, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122441742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).