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

C31H37ClN8O3 — CID 122554381

About 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

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 (PubChem CID 122554381) has the molecular formula C31H37ClN8O3 and a molecular weight of 605.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122554381
• Molecular Formula: C31H37ClN8O3
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.27
• IUPAC Name: 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
• SMILES: CCOc1ncccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
• InChI: InChI=1S/C31H36N8O3.ClH/c1-2-42-30-26(4-3-17-34-30)22-9-5-20(6-10-22)18-27(28(33)40)39(31(41)24-11-7-21(19-32)8-12-24)25-15-13-23(14-16-25)29-35-37-38-36-29;/h3-6,9-10,13-17,21,24,27H,2,7-8,11-12,18-19,32H2,1H3,(H2,33,40)(H,35,36,37,38);1H/t21?,24?,27-;/m0./s1
• InChIKey: ZDPZRSINNQVGJV-LIPTUAQFSA-N
• XLogP: 3.94
• TPSA: 166.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOc1ncccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl.

What is the InChIKey of 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?

The InChIKey is ZDPZRSINNQVGJV-LIPTUAQFSA-N. The full InChI is InChI=1S/C31H36N8O3.ClH/c1-2-42-30-26(4-3-17-34-30)22-9-5-20(6-10-22)18-27(28(33)40)39(31(41)24-11-7-21(19-32)8-12-24)25-15-13-23(14-16-25)29-35-37-38-36-29;/h3-6,9-10,13-17,21,24,27H,2,7-8,11-12,18-19,32H2,1H3,(H2,33,40)(H,35,36,37,38);1H/t21?,24?,27-;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 605.14 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122554381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).