4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

C33H40ClN9O3 — CID 122484238

IUPAC4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2cccc(-c3ccnc(N4CCOCC4)c3)c2)C(N)=O)CC1
InChIInChI=1S/C33H39N9O3.ClH/c34-21-22-4-6-25(7-5-22)33(44)42(28-10-8-24(9-11-28)32-37-39-40-38-32)29(31(35)43)19-23-2-1-3-26(18-23)27-12-13-36-30(20-27)41-14-16-45-17-15-41;/h1-3,8-13,18,20,22,25,29H,4-7,14-17,19,21,34H2,(H2,35,43)(H,37,38,39,40);1H/t22?,25?,29-;/m0./s1
InChIKeyBIWXGBITKFEFSJ-BCDZKHTMSA-N
MW646.20 g/mol
LogP3.38
Rot. Bonds10

About 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122484238) has the molecular formula C33H40ClN9O3 and a molecular weight of 646.20 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID122484238
Molecular FormulaC33H40ClN9O3
Molecular Weight646.20 g/mol
Exact Mass645.29
IUPAC Name4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2cccc(-c3ccnc(N4CCOCC4)c3)c2)C(N)=O)CC1
InChIInChI=1S/C33H39N9O3.ClH/c34-21-22-4-6-25(7-5-22)33(44)42(28-10-8-24(9-11-28)32-37-39-40-38-32)29(31(35)43)19-23-2-1-3-26(18-23)27-12-13-36-30(20-27)41-14-16-45-17-15-41;/h1-3,8-13,18,20,22,25,29H,4-7,14-17,19,21,34H2,(H2,35,43)(H,37,38,39,40);1H/t22?,25?,29-;/m0./s1
InChIKeyBIWXGBITKFEFSJ-BCDZKHTMSA-N
XLogP3.38
TPSA169.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.20
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (CID 122484238) is 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2cccc(-c3ccnc(N4CCOCC4)c3)c2)C(N)=O)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is BIWXGBITKFEFSJ-BCDZKHTMSA-N. The full InChI is InChI=1S/C33H39N9O3.ClH/c34-21-22-4-6-25(7-5-22)33(44)42(28-10-8-24(9-11-28)32-37-39-40-38-32)29(31(35)43)19-23-2-1-3-26(18-23)27-12-13-36-30(20-27)41-14-16-45-17-15-41;/h1-3,8-13,18,20,22,25,29H,4-7,14-17,19,21,34H2,(H2,35,43)(H,37,38,39,40);1H/t22?,25?,29-;/m0./s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 646.20 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122484238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).