tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C30H33N5O4 — CID 59367283

About tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59367283) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59367283
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+][C@H]1C[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H33N5O4/c1-30(2,3)39-29(38)35-19-23(31-4)17-26(35)28(37)34-25(15-14-20-10-6-5-7-11-20)27(36)33-22-16-21-12-8-9-13-24(21)32-18-22/h5-13,16,18,23,25-26H,14-15,17,19H2,1-3H3,(H,33,36)(H,34,37)/t23-,25-,26-/m0/s1
• InChIKey: VMQSPHBJABCSNU-RNXOBYDBSA-N
• XLogP: 4.59
• TPSA: 104.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59367283) is tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is [C-]#[N+][C@H]1C[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is VMQSPHBJABCSNU-RNXOBYDBSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-30(2,3)39-29(38)35-19-23(31-4)17-26(35)28(37)34-25(15-14-20-10-6-5-7-11-20)27(36)33-22-16-21-12-8-9-13-24(21)32-18-22/h5-13,16,18,23,25-26H,14-15,17,19H2,1-3H3,(H,33,36)(H,34,37)/t23-,25-,26-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59367283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).