2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C29H43N5O5S — CID 67554206

About 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67554206) has the molecular formula C29H43N5O5S and a molecular weight of 573.76 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 67554206
• Molecular Formula: C29H43N5O5S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.30
• IUPAC Name: 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC(C)C(CN(CC(=O)NC(CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCC(N)=O
• InChI: InChI=1S/C29H43N5O5S/c1-4-19(2)25(33-28(37)23(30)12-13-26(31)35)17-34(18-27(36)32-24(29(38)39)14-15-40-3)16-21-10-7-9-20-8-5-6-11-22(20)21/h5-11,19,23-25H,4,12-18,30H2,1-3H3,(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t19?,23-,24?,25?/m0/s1
• InChIKey: VOBZUWWHOCWDHQ-DMHXIJBESA-N
• XLogP: 2.09
• TPSA: 167.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 67554206) is 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(CN(CC(=O)NC(CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCC(N)=O.

What is the InChIKey of 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is VOBZUWWHOCWDHQ-DMHXIJBESA-N. The full InChI is InChI=1S/C29H43N5O5S/c1-4-19(2)25(33-28(37)23(30)12-13-26(31)35)17-34(18-27(36)32-24(29(38)39)14-15-40-3)16-21-10-7-9-20-8-5-6-11-22(20)21/h5-11,19,23-25H,4,12-18,30H2,1-3H3,(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t19?,23-,24?,25?/m0/s1.

What are the key properties of 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 573.76 g/mol, XLogP of 2.09, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67554206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).