tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate

C31H39N5O5 — CID 155673934

About tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate

tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate (PubChem CID 155673934) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate
• PubChem CID: 155673934
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate
• SMILES: CCOC(=O)c1[nH]c([C@@H]2CCCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(CC)ccn2)cc1
• InChI: InChI=1S/C31H39N5O5/c1-6-20-16-17-32-24(19-20)33-28(37)22-14-12-21(13-15-22)25-26(29(38)40-7-2)35-27(34-25)23-11-9-8-10-18-36(23)30(39)41-31(3,4)5/h12-17,19,23H,6-11,18H2,1-5H3,(H,34,35)(H,32,33,37)/t23-/m0/s1
• InChIKey: CRCXVIMBJORDEV-QHCPKHFHSA-N
• XLogP: 6.32
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate (CID 155673934) is tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate is CCOC(=O)c1[nH]c([C@@H]2CCCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(CC)ccn2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate?

The InChIKey is CRCXVIMBJORDEV-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-6-20-16-17-32-24(19-20)33-28(37)22-14-12-21(13-15-22)25-26(29(38)40-7-2)35-27(34-25)23-11-9-8-10-18-36(23)30(39)41-31(3,4)5/h12-17,19,23H,6-11,18H2,1-5H3,(H,34,35)(H,32,33,37)/t23-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate?

tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate is sourced from PubChem (CID 155673934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).