N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide

C32H34N4O5 — CID 54276009

About N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide

N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide (PubChem CID 54276009) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide
• PubChem CID: 54276009
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)NCC(O)CNC(=O)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C32H34N4O5/c1-21(2)18-28(36-31(39)27-12-6-8-22-9-7-17-33-29(22)27)32(40)35-20-24(37)19-34-30(38)23-13-15-26(16-14-23)41-25-10-4-3-5-11-25/h3-17,21,24,28,37H,18-20H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/t24?,28-/m0/s1
• InChIKey: RNMBWTJDVDFFNA-AZKKKJBWSA-N
• XLogP: 4.08
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide?

The IUPAC name of N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide (CID 54276009) is N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide?

The canonical SMILES for N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide is CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)NCC(O)CNC(=O)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide?

The InChIKey is RNMBWTJDVDFFNA-AZKKKJBWSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-21(2)18-28(36-31(39)27-12-6-8-22-9-7-17-33-29(22)27)32(40)35-20-24(37)19-34-30(38)23-13-15-26(16-14-23)41-25-10-4-3-5-11-25/h3-17,21,24,28,37H,18-20H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/t24?,28-/m0/s1.

What are the key properties of N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide?

N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[2-hydroxy-3-[(4-phenoxybenzoyl)amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-8-carboxamide is sourced from PubChem (CID 54276009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).