tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate

C32H40N6O6 — CID 10121551

About tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate

tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate (PubChem CID 10121551) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate
• PubChem CID: 10121551
• Molecular Formula: C32H40N6O6
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.30
• IUPAC Name: tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate
• SMILES: CC(C)N(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H40N6O6/c1-20(2)38(37-31(43)44-32(3,4)5)19-27(39)25(17-21-11-7-6-8-12-21)35-30(42)26(18-28(33)40)36-29(41)24-16-15-22-13-9-10-14-23(22)34-24/h6-16,20,25-26H,17-19H2,1-5H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,43)/t25-,26-/m0/s1
• InChIKey: YDCJXEKXHNOKFZ-UIOOFZCWSA-N
• XLogP: 2.66
• TPSA: 172.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate?

The IUPAC name of tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate (CID 10121551) is tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate?

The canonical SMILES for tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate is CC(C)N(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate?

The InChIKey is YDCJXEKXHNOKFZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-20(2)38(37-31(43)44-32(3,4)5)19-27(39)25(17-21-11-7-6-8-12-21)35-30(42)26(18-28(33)40)36-29(41)24-16-15-22-13-9-10-14-23(22)34-24/h6-16,20,25-26H,17-19H2,1-5H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,43)/t25-,26-/m0/s1.

What are the key properties of tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate?

tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate has a molecular weight of 604.71 g/mol, XLogP of 2.66, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 10121551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).