benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C25H30N6O7 — CID 57353963

About benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 57353963) has the molecular formula C25H30N6O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 57353963
• Molecular Formula: C25H30N6O7
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.22
• IUPAC Name: benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: NC(=O)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H30N6O7/c26-24(34)27-14-4-8-20(22(32)28-18-10-12-19(13-11-18)31(36)37)29-23(33)21-9-5-15-30(21)25(35)38-16-17-6-2-1-3-7-17/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,28,32)(H,29,33)(H3,26,27,34)/t20-,21-/m0/s1
• InChIKey: PNQFRPZBIORRRX-SFTDATJTSA-N
• XLogP: 2.27
• TPSA: 186.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 57353963) is benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is NC(=O)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is PNQFRPZBIORRRX-SFTDATJTSA-N. The full InChI is InChI=1S/C25H30N6O7/c26-24(34)27-14-4-8-20(22(32)28-18-10-12-19(13-11-18)31(36)37)29-23(33)21-9-5-15-30(21)25(35)38-16-17-6-2-1-3-7-17/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,28,32)(H,29,33)(H3,26,27,34)/t20-,21-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 526.55 g/mol, XLogP of 2.27, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57353963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).