(3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid

C34H36N2O6S2 — CID 10394275

About (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid (PubChem CID 10394275) has the molecular formula C34H36N2O6S2 and a molecular weight of 632.80 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
• PubChem CID: 10394275
• Molecular Formula: C34H36N2O6S2
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.20
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
• SMILES: COc1ccc(-c2cc3ccccc3s2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
• InChI: InChI=1S/C34H36N2O6S2/c1-21(2)33(34(41)35-26(18-32(39)40)27(37)20-43-19-22-9-5-4-6-10-22)36-31(38)17-25-15-24(13-14-28(25)42-3)30-16-23-11-7-8-12-29(23)44-30/h4-16,21,26,33H,17-20H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)/t26-,33-/m0/s1
• InChIKey: XKAKNOFVGMAQPF-UBOZLPQGSA-N
• XLogP: 5.72
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid (CID 10394275) is (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid is COc1ccc(-c2cc3ccccc3s2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid?

The InChIKey is XKAKNOFVGMAQPF-UBOZLPQGSA-N. The full InChI is InChI=1S/C34H36N2O6S2/c1-21(2)33(34(41)35-26(18-32(39)40)27(37)20-43-19-22-9-5-4-6-10-22)36-31(38)17-25-15-24(13-14-28(25)42-3)30-16-23-11-7-8-12-29(23)44-30/h4-16,21,26,33H,17-20H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)/t26-,33-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid?

(3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid has a molecular weight of 632.80 g/mol, XLogP of 5.72, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid is sourced from PubChem (CID 10394275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).