(4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C33H37ClN4O8 — CID 175034784

About (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

(4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 175034784) has the molecular formula C33H37ClN4O8 and a molecular weight of 653.13 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 175034784
• Molecular Formula: C33H37ClN4O8
• Molecular Weight: 653.13 g/mol
• Exact Mass: 652.23
• IUPAC Name: (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(CCc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C[C@H](O)c1cccc(Cl)c1
• InChI: InChI=1S/C33H37ClN4O8/c1-33(2,3)46-31(41)36(21-29(39)23-6-4-7-24(34)20-23)19-17-22-9-11-25(12-10-22)35-30(40)28-8-5-18-37(28)32(42)45-27-15-13-26(14-16-27)38(43)44/h4,6-7,9-16,20,28-29,39H,5,8,17-19,21H2,1-3H3,(H,35,40)/t28-,29-/m0/s1
• InChIKey: ANRWVJZNESLSLB-VMPREFPWSA-N
• XLogP: 6.36
• TPSA: 151.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.13
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 175034784) is (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N(CCc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C[C@H](O)c1cccc(Cl)c1.

What is the InChIKey of (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is ANRWVJZNESLSLB-VMPREFPWSA-N. The full InChI is InChI=1S/C33H37ClN4O8/c1-33(2,3)46-31(41)36(21-29(39)23-6-4-7-24(34)20-23)19-17-22-9-11-25(12-10-22)35-30(40)28-8-5-18-37(28)32(42)45-27-15-13-26(14-16-27)38(43)44/h4,6-7,9-16,20,28-29,39H,5,8,17-19,21H2,1-3H3,(H,35,40)/t28-,29-/m0/s1.

What are the key properties of (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

(4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 653.13 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175034784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).