tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate

C27H33N7O4 — CID 155307703

About tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 155307703) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 155307703
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)OC(C)(C)C)n(N)c3C(N)=O)cc2)nc1
• InChI: InChI=1S/C27H33N7O4/c1-16-8-13-20(30-15-16)31-25(36)18-11-9-17(10-12-18)21-22(23(28)35)34(29)24(32-21)19-7-5-6-14-33(19)26(37)38-27(2,3)4/h8-13,15,19H,5-7,14,29H2,1-4H3,(H2,28,35)(H,30,31,36)/t19-/m0/s1
• InChIKey: KMPVAHMYWNLLKS-IBGZPJMESA-N
• XLogP: 3.78
• TPSA: 158.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 155307703) is tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate is Cc1ccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)OC(C)(C)C)n(N)c3C(N)=O)cc2)nc1.

What is the InChIKey of tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate?

The InChIKey is KMPVAHMYWNLLKS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33N7O4/c1-16-8-13-20(30-15-16)31-25(36)18-11-9-17(10-12-18)21-22(23(28)35)34(29)24(32-21)19-7-5-6-14-33(19)26(37)38-27(2,3)4/h8-13,15,19H,5-7,14,29H2,1-4H3,(H2,28,35)(H,30,31,36)/t19-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate?

tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155307703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).