[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid

C28H34N6O6 — CID 91564625

About [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid

[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid (PubChem CID 91564625) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid.

Molecular Properties

• Compound Name: [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid
• PubChem CID: 91564625
• Molecular Formula: C28H34N6O6
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.25
• IUPAC Name: [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid
• SMILES: CC(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)O
• InChI: InChI=1S/C28H34N6O6/c1-17(2)34(33-28(39)40)16-24(35)22(14-18-8-4-3-5-9-18)31-27(38)23(15-25(29)36)32-26(37)21-13-12-19-10-6-7-11-20(19)30-21/h3-13,17,22-24,33,35H,14-16H2,1-2H3,(H2,29,36)(H,31,38)(H,32,37)(H,39,40)/t22-,23-,24+/m0/s1
• InChIKey: DWZBGUNVHUWSBI-KMDXXIMOSA-N
• XLogP: 1.19
• TPSA: 186.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid?

The IUPAC name of [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid (CID 91564625) is [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid.

What is the SMILES notation for [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid?

The canonical SMILES for [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid is CC(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)O.

What is the InChIKey of [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid?

The InChIKey is DWZBGUNVHUWSBI-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-17(2)34(33-28(39)40)16-24(35)22(14-18-8-4-3-5-9-18)31-27(38)23(15-25(29)36)32-26(37)21-13-12-19-10-6-7-11-20(19)30-21/h3-13,17,22-24,33,35H,14-16H2,1-2H3,(H2,29,36)(H,31,38)(H,32,37)(H,39,40)/t22-,23-,24+/m0/s1.

What are the key properties of [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid?

[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid has a molecular weight of 550.62 g/mol, XLogP of 1.19, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid is sourced from PubChem (CID 91564625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).