N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

C31H36N8O3 — CID 122554357

About N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122554357) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 122554357
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1
• InChI: InChI=1S/C31H36N8O3/c1-19-26(15-16-28(34-19)42-2)22-7-3-20(4-8-22)17-27(33)31(41)39(30(40)24-9-5-21(18-32)6-10-24)25-13-11-23(12-14-25)29-35-37-38-36-29/h3-4,7-8,11-16,21,24,27H,5-6,9-10,17-18,32-33H2,1-2H3,(H,35,36,37,38)/t21?,24?,27-/m0/s1
• InChIKey: FONQUMHLYXBLFJ-CGYPVTCASA-N
• XLogP: 3.44
• TPSA: 166.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122554357) is N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is COc1ccc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.

What is the InChIKey of N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?

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

What are the key properties of N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?

N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]propanoyl]-4-(aminomethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122554357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).