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

C38H48ClN9O3 — CID 122528374

IUPAC4-[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
SMILESCc1cc(C(=O)NC2CCNC(C)C2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C38H47N9O3.ClH/c1-23-19-30(37(49)42-32-17-18-40-24(2)20-32)13-16-33(23)27-7-3-25(4-8-27)21-34(43-36(48)29-9-5-26(22-39)6-10-29)38(50)41-31-14-11-28(12-15-31)35-44-46-47-45-35;/h3-4,7-8,11-16,19,24,26,29,32,34,40H,5-6,9-10,17-18,20-22,39H2,1-2H3,(H,41,50)(H,42,49)(H,43,48)(H,44,45,46,47);1H/t24?,26?,29?,32?,34-;/m0./s1
InChIKeyAKPWTTNWLQRNIJ-OFVRNTKESA-N
MW714.32 g/mol
LogP4.57
Rot. Bonds11

About 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

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 (PubChem CID 122528374) has the molecular formula C38H48ClN9O3 and a molecular weight of 714.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID122528374
Molecular FormulaC38H48ClN9O3
Molecular Weight714.32 g/mol
Exact Mass713.36
IUPAC Name4-[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
SMILESCc1cc(C(=O)NC2CCNC(C)C2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C38H47N9O3.ClH/c1-23-19-30(37(49)42-32-17-18-40-24(2)20-32)13-16-33(23)27-7-3-25(4-8-27)21-34(43-36(48)29-9-5-26(22-39)6-10-29)38(50)41-31-14-11-28(12-15-31)35-44-46-47-45-35;/h3-4,7-8,11-16,19,24,26,29,32,34,40H,5-6,9-10,17-18,20-22,39H2,1-2H3,(H,41,50)(H,42,49)(H,43,48)(H,44,45,46,47);1H/t24?,26?,29?,32?,34-;/m0./s1
InChIKeyAKPWTTNWLQRNIJ-OFVRNTKESA-N
XLogP4.57
TPSA179.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.32
LogP ≤ 54.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 122528217
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
4-[5-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]-2-methoxyphenyl]-3-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 122484015
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 122528449
4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-methylbenzamide;hydrochloride
CID 122484133
3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide
CID 123937500
4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122528478
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methoxybenzamide;hydrochloride
CID 122528131
[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)NC2CCNC(C)C2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is AKPWTTNWLQRNIJ-OFVRNTKESA-N. The full InChI is InChI=1S/C38H47N9O3.ClH/c1-23-19-30(37(49)42-32-17-18-40-24(2)20-32)13-16-33(23)27-7-3-25(4-8-27)21-34(43-36(48)29-9-5-26(22-39)6-10-29)38(50)41-31-14-11-28(12-15-31)35-44-46-47-45-35;/h3-4,7-8,11-16,19,24,26,29,32,34,40H,5-6,9-10,17-18,20-22,39H2,1-2H3,(H,41,50)(H,42,49)(H,43,48)(H,44,45,46,47);1H/t24?,26?,29?,32?,34-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 714.32 g/mol, XLogP of 4.57, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122528374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).