4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

C33H40N10O2 — CID 122554133

About 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122554133) has the molecular formula C33H40N10O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 122554133
• Molecular Formula: C33H40N10O2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.33
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
• SMILES: NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccnc(N4CCNCC4)c3)cc2)C(N)=O)CC1
• InChI: InChI=1S/C33H40N10O2/c34-21-23-3-7-26(8-4-23)33(45)43(28-11-9-25(10-12-28)32-38-40-41-39-32)29(31(35)44)19-22-1-5-24(6-2-22)27-13-14-37-30(20-27)42-17-15-36-16-18-42/h1-2,5-6,9-14,20,23,26,29,36H,3-4,7-8,15-19,21,34H2,(H2,35,44)(H,38,39,40,41)/t23?,26?,29-/m0/s1
• InChIKey: NLMBJTXZZOEEIL-IVLMUWLASA-N
• XLogP: 2.53
• TPSA: 172.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122554133) is 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccnc(N4CCNCC4)c3)cc2)C(N)=O)CC1.

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

The InChIKey is NLMBJTXZZOEEIL-IVLMUWLASA-N. The full InChI is InChI=1S/C33H40N10O2/c34-21-23-3-7-26(8-4-23)33(45)43(28-11-9-25(10-12-28)32-38-40-41-39-32)29(31(35)44)19-22-1-5-24(6-2-22)27-13-14-37-30(20-27)42-17-15-36-16-18-42/h1-2,5-6,9-14,20,23,26,29,36H,3-4,7-8,15-19,21,34H2,(H2,35,44)(H,38,39,40,41)/t23?,26?,29-/m0/s1.

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

4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 2.53, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(2-piperazin-1-yl-4-pyridinyl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122554133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).