4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide

C30H32N6O4 — CID 137091477

About 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 137091477) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 137091477
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide
• SMILES: NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccncc3)cc2)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
• InChI: InChI=1S/C30H32N6O4/c31-18-20-3-7-24(8-4-20)28(37)36(25-11-9-23(10-12-25)27-34-30(39)40-35-27)29(38)26(32)17-19-1-5-21(6-2-19)22-13-15-33-16-14-22/h1-2,5-6,9-16,20,24,26H,3-4,7-8,17-18,31-32H2,(H,34,35,39)/t20?,24?,26-/m0/s1
• InChIKey: ULAOVZDVYABZEE-WISNAQHKSA-N
• XLogP: 3.29
• TPSA: 161.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide (CID 137091477) is 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccncc3)cc2)c2ccc(-c3noc(=O)[nH]3)cc2)CC1.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide?

The InChIKey is ULAOVZDVYABZEE-WISNAQHKSA-N. The full InChI is InChI=1S/C30H32N6O4/c31-18-20-3-7-24(8-4-20)28(37)36(25-11-9-23(10-12-25)27-34-30(39)40-35-27)29(38)26(32)17-19-1-5-21(6-2-19)22-13-15-33-16-14-22/h1-2,5-6,9-16,20,24,26H,3-4,7-8,17-18,31-32H2,(H,34,35,39)/t20?,24?,26-/m0/s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 137091477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).