tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate

C25H34N4O7 — CID 10505624

About tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate

tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate (PubChem CID 10505624) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
• PubChem CID: 10505624
• Molecular Formula: C25H34N4O7
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.24
• IUPAC Name: tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CNC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)cn1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H34N4O7/c1-24(2,3)35-20(30)13-26-21(31)19(28-22(32)34-15-17-10-8-7-9-11-17)12-18-14-29(16-27-18)23(33)36-25(4,5)6/h7-11,14,16,19H,12-13,15H2,1-6H3,(H,26,31)(H,28,32)/t19-/m0/s1
• InChIKey: BUMXLDXEHAVEOZ-IBGZPJMESA-N
• XLogP: 2.96
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate (CID 10505624) is tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)CNC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)cn1)NC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate?

The InChIKey is BUMXLDXEHAVEOZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N4O7/c1-24(2,3)35-20(30)13-26-21(31)19(28-22(32)34-15-17-10-8-7-9-11-17)12-18-14-29(16-27-18)23(33)36-25(4,5)6/h7-11,14,16,19H,12-13,15H2,1-6H3,(H,26,31)(H,28,32)/t19-/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate?

tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate is sourced from PubChem (CID 10505624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).