(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide

C35H32N6O3S2 — CID 99649809

About (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide

(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide (PubChem CID 99649809) has the molecular formula C35H32N6O3S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide
• PubChem CID: 99649809
• Molecular Formula: C35H32N6O3S2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.20
• IUPAC Name: (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)[C@H](c2c[nH]c3ccccc23)N(Cc2nc(-c3ccccc3)cs2)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C35H32N6O3S2/c1-22-17-23(2)38-35(37-22)46-21-32(42)41(19-31-40-30(20-45-31)24-9-5-4-6-10-24)33(28-18-36-29-12-8-7-11-27(28)29)34(43)39-25-13-15-26(44-3)16-14-25/h4-18,20,33,36H,19,21H2,1-3H3,(H,39,43)/t33-/m0/s1
• InChIKey: NMCVQGKNAWKQIC-XIFFEERXSA-N
• XLogP: 7.21
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide (CID 99649809) is (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)[C@H](c2c[nH]c3ccccc23)N(Cc2nc(-c3ccccc3)cs2)C(=O)CSc2nc(C)cc(C)n2)cc1.

What is the InChIKey of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide?

The InChIKey is NMCVQGKNAWKQIC-XIFFEERXSA-N. The full InChI is InChI=1S/C35H32N6O3S2/c1-22-17-23(2)38-35(37-22)46-21-32(42)41(19-31-40-30(20-45-31)24-9-5-4-6-10-24)33(28-18-36-29-12-8-7-11-27(28)29)34(43)39-25-13-15-26(44-3)16-14-25/h4-18,20,33,36H,19,21H2,1-3H3,(H,39,43)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide?

(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 648.81 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 99649809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).