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

C33H41ClN10O3 — CID 122554344

IUPAC4-(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
SMILESCl.NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3cnc(N4CCCCC4)[nH]c3=O)cc2)c2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C33H40N10O3.ClH/c34-19-22-6-10-25(11-7-22)31(45)43(26-14-12-24(13-15-26)29-38-40-41-39-29)32(46)28(35)18-21-4-8-23(9-5-21)27-20-36-33(37-30(27)44)42-16-2-1-3-17-42;/h4-5,8-9,12-15,20,22,25,28H,1-3,6-7,10-11,16-19,34-35H2,(H,36,37,44)(H,38,39,40,41);1H/t22?,25?,28-;/m0./s1
InChIKeyLSNOEFFSTKIUHR-HKYXPUOJSA-N
MW661.21 g/mol
LogP3.22
Rot. Bonds9

About 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

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 (PubChem CID 122554344) has the molecular formula C33H41ClN10O3 and a molecular weight of 661.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID122554344
Molecular FormulaC33H41ClN10O3
Molecular Weight661.21 g/mol
Exact Mass660.31
IUPAC Name4-(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
SMILESCl.NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3cnc(N4CCCCC4)[nH]c3=O)cc2)c2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C33H40N10O3.ClH/c34-19-22-6-10-25(11-7-22)31(45)43(26-14-12-24(13-15-26)29-38-40-41-39-29)32(46)28(35)18-21-4-8-23(9-5-21)27-20-36-33(37-30(27)44)42-16-2-1-3-17-42;/h4-5,8-9,12-15,20,22,25,28H,1-3,6-7,10-11,16-19,34-35H2,(H,36,37,44)(H,38,39,40,41);1H/t22?,25?,28-;/m0./s1
InChIKeyLSNOEFFSTKIUHR-HKYXPUOJSA-N
XLogP3.22
TPSA192.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.21
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3cnc(N4CCCCC4)[nH]c3=O)cc2)c2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is LSNOEFFSTKIUHR-HKYXPUOJSA-N. The full InChI is InChI=1S/C33H40N10O3.ClH/c34-19-22-6-10-25(11-7-22)31(45)43(26-14-12-24(13-15-26)29-38-40-41-39-29)32(46)28(35)18-21-4-8-23(9-5-21)27-20-36-33(37-30(27)44)42-16-2-1-3-17-42;/h4-5,8-9,12-15,20,22,25,28H,1-3,6-7,10-11,16-19,34-35H2,(H,36,37,44)(H,38,39,40,41);1H/t22?,25?,28-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 661.21 g/mol, XLogP of 3.22, 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-(6-oxo-2-piperidin-1-yl-1H-pyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122554344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).