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

C33H35ClN8O2 — CID 122555076

IUPACN-[(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
SMILESCl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3cncc4ccccc34)cc2)C(N)=O)CC1
InChIInChI=1S/C33H34N8O2.ClH/c34-18-22-7-11-25(12-8-22)33(43)41(27-15-13-24(14-16-27)32-37-39-40-38-32)30(31(35)42)17-21-5-9-23(10-6-21)29-20-36-19-26-3-1-2-4-28(26)29;/h1-6,9-10,13-16,19-20,22,25,30H,7-8,11-12,17-18,34H2,(H2,35,42)(H,37,38,39,40);1H/t22?,25?,30-;/m0./s1
InChIKeyORUCSLCXRTYWPK-FMIGHIMQSA-N
MW611.15 g/mol
LogP4.70
Rot. Bonds9

About 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

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 (PubChem CID 122555076) has the molecular formula C33H35ClN8O2 and a molecular weight of 611.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID122555076
Molecular FormulaC33H35ClN8O2
Molecular Weight611.15 g/mol
Exact Mass610.26
IUPAC NameN-[(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
SMILESCl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3cncc4ccccc34)cc2)C(N)=O)CC1
InChIInChI=1S/C33H34N8O2.ClH/c34-18-22-7-11-25(12-8-22)33(43)41(27-15-13-24(14-16-27)32-37-39-40-38-32)30(31(35)42)17-21-5-9-23(10-6-21)29-20-36-19-26-3-1-2-4-28(26)29;/h1-6,9-10,13-16,19-20,22,25,30H,7-8,11-12,17-18,34H2,(H2,35,42)(H,37,38,39,40);1H/t22?,25?,30-;/m0./s1
InChIKeyORUCSLCXRTYWPK-FMIGHIMQSA-N
XLogP4.70
TPSA156.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.15
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[3-(5-amino-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122484008
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-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122554093
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
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
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
4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(5-methyl-1H-indazol-4-yl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122484042
4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122483983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3cncc4ccccc34)cc2)C(N)=O)CC1.
What is the InChIKey of 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?
The InChIKey is ORUCSLCXRTYWPK-FMIGHIMQSA-N. The full InChI is InChI=1S/C33H34N8O2.ClH/c34-18-22-7-11-25(12-8-22)33(43)41(27-15-13-24(14-16-27)32-37-39-40-38-32)30(31(35)42)17-21-5-9-23(10-6-21)29-20-36-19-26-3-1-2-4-28(26)29;/h1-6,9-10,13-16,19-20,22,25,30H,7-8,11-12,17-18,34H2,(H2,35,42)(H,37,38,39,40);1H/t22?,25?,30-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 611.15 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122555076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).