tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C30H32N4O7 — CID 59459983

About tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 59459983) has the molecular formula C30H32N4O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 59459983
• Molecular Formula: C30H32N4O7
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: COC(=O)Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)cc2)c2ncccc21
• InChI: InChI=1S/C30H32N4O7/c1-30(2,3)41-27(36)23(32-28(37)40-19-21-9-6-5-7-10-21)17-20-12-14-22(15-13-20)34-26-24(11-8-16-31-26)33(29(34)38)18-25(35)39-4/h5-16,23H,17-19H2,1-4H3,(H,32,37)/t23-/m0/s1
• InChIKey: DMQBNTKEYATTDQ-QHCPKHFHSA-N
• XLogP: 3.54
• TPSA: 130.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 59459983) is tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)cc2)c2ncccc21.

What is the InChIKey of tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is DMQBNTKEYATTDQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H32N4O7/c1-30(2,3)41-27(36)23(32-28(37)40-19-21-9-6-5-7-10-21)17-20-12-14-22(15-13-20)34-26-24(11-8-16-31-26)33(29(34)38)18-25(35)39-4/h5-16,23H,17-19H2,1-4H3,(H,32,37)/t23-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?

tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 560.61 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 59459983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).