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

C32H35N9O2 — CID 122554984

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

4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122554984) has the molecular formula C32H35N9O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 122554984
• Molecular Formula: C32H35N9O2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.29
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• SMILES: Cn1cnc2ccc(-c3ccc(C[C@H](N)C(=O)N(C(=O)C4CCC(CN)CC4)c4ccc(-c5nn[nH]n5)cc4)cc3)cc21
• InChI: InChI=1S/C32H35N9O2/c1-40-19-35-28-15-12-25(17-29(28)40)22-6-2-20(3-7-22)16-27(34)32(43)41(31(42)24-8-4-21(18-33)5-9-24)26-13-10-23(11-14-26)30-36-38-39-37-30/h2-3,6-7,10-15,17,19,21,24,27H,4-5,8-9,16,18,33-34H2,1H3,(H,36,37,38,39)/t21?,24?,27-/m0/s1
• InChIKey: QCHZSCMIZNVLFQ-CGYPVTCASA-N
• XLogP: 3.62
• TPSA: 161.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122554984) is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is Cn1cnc2ccc(-c3ccc(C[C@H](N)C(=O)N(C(=O)C4CCC(CN)CC4)c4ccc(-c5nn[nH]n5)cc4)cc3)cc21.

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

The InChIKey is QCHZSCMIZNVLFQ-CGYPVTCASA-N. The full InChI is InChI=1S/C32H35N9O2/c1-40-19-35-28-15-12-25(17-29(28)40)22-6-2-20(3-7-22)16-27(34)32(43)41(31(42)24-8-4-21(18-33)5-9-24)26-13-10-23(11-14-26)30-36-38-39-37-30/h2-3,6-7,10-15,17,19,21,24,27H,4-5,8-9,16,18,33-34H2,1H3,(H,36,37,38,39)/t21?,24?,27-/m0/s1.

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

4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(3-methylbenzimidazol-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122554984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).