(2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid

C35H45N3O4S — CID 22861703

About (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid (PubChem CID 22861703) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid
• PubChem CID: 22861703
• Molecular Formula: C35H45N3O4S
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.31
• IUPAC Name: (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid
• SMILES: CSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@H](CC(C)C)NC(=O)C1CCCc2ccccc21)C(=O)O
• InChI: InChI=1S/C35H45N3O4S/c1-24(2)20-28(36-34(40)31-17-9-13-26-11-5-7-16-30(26)31)22-38(23-33(39)37-32(35(41)42)18-19-43-3)21-27-14-8-12-25-10-4-6-15-29(25)27/h4-8,10-12,14-16,24,28,31-32H,9,13,17-23H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31?,32-/m0/s1
• InChIKey: HITPEYYYBSMFQB-MUEORFJISA-N
• XLogP: 5.62
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid?

The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid (CID 22861703) is (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid is CSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@H](CC(C)C)NC(=O)C1CCCc2ccccc21)C(=O)O.

What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid?

The InChIKey is HITPEYYYBSMFQB-MUEORFJISA-N. The full InChI is InChI=1S/C35H45N3O4S/c1-24(2)20-28(36-34(40)31-17-9-13-26-11-5-7-16-30(26)31)22-38(23-33(39)37-32(35(41)42)18-19-43-3)21-27-14-8-12-25-10-4-6-15-29(25)27/h4-8,10-12,14-16,24,28,31-32H,9,13,17-23H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31?,32-/m0/s1.

What are the key properties of (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid?

(2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid has a molecular weight of 603.83 g/mol, XLogP of 5.62, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 22861703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).