benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate

C30H36N6O9 — CID 54382069

About benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate (PubChem CID 54382069) has the molecular formula C30H36N6O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
• PubChem CID: 54382069
• Molecular Formula: C30H36N6O9
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.25
• IUPAC Name: benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H36N6O9/c1-19(2)13-24(28(38)44-17-20-9-7-6-8-10-20)32-27(37)23(33-29(39)45-30(3,4)5)14-21-16-34(18-31-21)25-12-11-22(35(40)41)15-26(25)36(42)43/h6-12,15-16,18-19,23-24H,13-14,17H2,1-5H3,(H,32,37)(H,33,39)/t23-,24-/m0/s1
• InChIKey: VAPRUCXXMBUGQQ-ZEQRLZLVSA-N
• XLogP: 4.40
• TPSA: 197.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate (CID 54382069) is benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate?

The InChIKey is VAPRUCXXMBUGQQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H36N6O9/c1-19(2)13-24(28(38)44-17-20-9-7-6-8-10-20)32-27(37)23(33-29(39)45-30(3,4)5)14-21-16-34(18-31-21)25-12-11-22(35(40)41)15-26(25)36(42)43/h6-12,15-16,18-19,23-24H,13-14,17H2,1-5H3,(H,32,37)(H,33,39)/t23-,24-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate?

benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate has a molecular weight of 624.65 g/mol, XLogP of 4.40, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 54382069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).