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

C29H34ClN9O2 — CID 122484008

IUPACN-[(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
SMILESCl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2cccc(-c3cncc(N)c3)c2)C(N)=O)CC1
InChIInChI=1S/C29H33N9O2.ClH/c30-15-18-4-6-21(7-5-18)29(40)38(25-10-8-20(9-11-25)28-34-36-37-35-28)26(27(32)39)13-19-2-1-3-22(12-19)23-14-24(31)17-33-16-23;/h1-3,8-12,14,16-18,21,26H,4-7,13,15,30-31H2,(H2,32,39)(H,34,35,36,37);1H/t18?,21?,26-;/m0./s1
InChIKeyAKLUZLHCOBKGDL-AGEDYEIESA-N
MW576.11 g/mol
LogP3.13
Rot. Bonds9

About 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

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 (PubChem CID 122484008) has the molecular formula C29H34ClN9O2 and a molecular weight of 576.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID122484008
Molecular FormulaC29H34ClN9O2
Molecular Weight576.11 g/mol
Exact Mass575.25
IUPAC NameN-[(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
SMILESCl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2cccc(-c3cncc(N)c3)c2)C(N)=O)CC1
InChIInChI=1S/C29H33N9O2.ClH/c30-15-18-4-6-21(7-5-18)29(40)38(25-10-8-20(9-11-25)28-34-36-37-35-28)26(27(32)39)13-19-2-1-3-22(12-19)23-14-24(31)17-33-16-23;/h1-3,8-12,14,16-18,21,26H,4-7,13,15,30-31H2,(H2,32,39)(H,34,35,36,37);1H/t18?,21?,26-;/m0./s1
InChIKeyAKLUZLHCOBKGDL-AGEDYEIESA-N
XLogP3.13
TPSA182.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.11
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2cccc(-c3cncc(N)c3)c2)C(N)=O)CC1.
What is the InChIKey of 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?
The InChIKey is AKLUZLHCOBKGDL-AGEDYEIESA-N. The full InChI is InChI=1S/C29H33N9O2.ClH/c30-15-18-4-6-21(7-5-18)29(40)38(25-10-8-20(9-11-25)28-34-36-37-35-28)26(27(32)39)13-19-2-1-3-22(12-19)23-14-24(31)17-33-16-23;/h1-3,8-12,14,16-18,21,26H,4-7,13,15,30-31H2,(H2,32,39)(H,34,35,36,37);1H/t18?,21?,26-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 576.11 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122484008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).