6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride

C38H44ClN5O5 — CID 122528280

IUPAC6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCc1cc(C(=O)NC2CCC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3cc(C(=O)O)[nH]c3c2)cc1.Cl
InChIInChI=1S/C38H43N5O5.ClH/c1-22-17-28(36(45)40-29-3-2-4-29)14-16-31(22)25-9-5-23(6-10-25)18-33(43-35(44)26-11-7-24(21-39)8-12-26)37(46)41-30-15-13-27-19-34(38(47)48)42-32(27)20-30;/h5-6,9-10,13-17,19-20,24,26,29,33,42H,2-4,7-8,11-12,18,21,39H2,1H3,(H,40,45)(H,41,46)(H,43,44)(H,47,48);1H/t24?,26?,33-;/m0./s1
InChIKeyJXGNGZTVRAHKSM-WIXQGAFKSA-N
MW686.25 g/mol
LogP5.98
Rot. Bonds11

About 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride

6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride (PubChem CID 122528280) has the molecular formula C38H44ClN5O5 and a molecular weight of 686.25 g/mol. Its IUPAC name is 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride
PubChem CID122528280
Molecular FormulaC38H44ClN5O5
Molecular Weight686.25 g/mol
Exact Mass685.30
IUPAC Name6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCc1cc(C(=O)NC2CCC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3cc(C(=O)O)[nH]c3c2)cc1.Cl
InChIInChI=1S/C38H43N5O5.ClH/c1-22-17-28(36(45)40-29-3-2-4-29)14-16-31(22)25-9-5-23(6-10-25)18-33(43-35(44)26-11-7-24(21-39)8-12-26)37(46)41-30-15-13-27-19-34(38(47)48)42-32(27)20-30;/h5-6,9-10,13-17,19-20,24,26,29,33,42H,2-4,7-8,11-12,18,21,39H2,1H3,(H,40,45)(H,41,46)(H,43,44)(H,47,48);1H/t24?,26?,33-;/m0./s1
InChIKeyJXGNGZTVRAHKSM-WIXQGAFKSA-N
XLogP5.98
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.25
LogP ≤ 55.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-3-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 122528122
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride
CID 122528579
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 123934459
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
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-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylbenzamide;hydrochloride
CID 122528232
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide
CID 122528224
[4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528144
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one
CID 144813321
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(1-hydroxypropan-2-yl)-3-methylbenzamide;hydrochloride
CID 122528272
tert-butyl N-[[4-[[(2S)-3-[4-[4-[(3-hydroxycyclobutyl)carbamoyl]-2-methylphenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122552213
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide;hydrochloride
CID 122528441

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride (CID 122528280) is 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride is Cc1cc(C(=O)NC2CCC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3cc(C(=O)O)[nH]c3c2)cc1.Cl.
What is the InChIKey of 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride?
The InChIKey is JXGNGZTVRAHKSM-WIXQGAFKSA-N. The full InChI is InChI=1S/C38H43N5O5.ClH/c1-22-17-28(36(45)40-29-3-2-4-29)14-16-31(22)25-9-5-23(6-10-25)18-33(43-35(44)26-11-7-24(21-39)8-12-26)37(46)41-30-15-13-27-19-34(38(47)48)42-32(27)20-30;/h5-6,9-10,13-17,19-20,24,26,29,33,42H,2-4,7-8,11-12,18,21,39H2,1H3,(H,40,45)(H,41,46)(H,43,44)(H,47,48);1H/t24?,26?,33-;/m0./s1.
What are the key properties of 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride?
6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride has a molecular weight of 686.25 g/mol, XLogP of 5.98, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 122528280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).