2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid

C31H31N5O8 — CID 54741405

About 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid

2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 54741405) has the molecular formula C31H31N5O8 and a molecular weight of 601.62 g/mol. Its IUPAC name is 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
• PubChem CID: 54741405
• Molecular Formula: C31H31N5O8
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.22
• IUPAC Name: 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
• SMILES: CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C
• InChI: InChI=1S/C31H31N5O8/c1-17(37)35-23(13-18-7-9-20-5-3-4-6-21(20)11-18)29(42)33-15-25(38)32-14-19-8-10-24-22(12-19)28(41)27(31(44)36(24)2)30(43)34-16-26(39)40/h3-12,23,41H,13-16H2,1-2H3,(H,32,38)(H,33,42)(H,34,43)(H,35,37)(H,39,40)/t23-/m0/s1
• InChIKey: LHFNXKXCRZAHTC-QHCPKHFHSA-N
• XLogP: 0.69
• TPSA: 195.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (CID 54741405) is 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C.

What is the InChIKey of 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

The InChIKey is LHFNXKXCRZAHTC-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H31N5O8/c1-17(37)35-23(13-18-7-9-20-5-3-4-6-21(20)11-18)29(42)33-15-25(38)32-14-19-8-10-24-22(12-19)28(41)27(31(44)36(24)2)30(43)34-16-26(39)40/h3-12,23,41H,13-16H2,1-2H3,(H,32,38)(H,33,42)(H,34,43)(H,35,37)(H,39,40)/t23-/m0/s1.

What are the key properties of 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 601.62 g/mol, XLogP of 0.69, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54741405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).