(2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

C40H50N8O5S — CID 70091482

About (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

(2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 70091482) has the molecular formula C40H50N8O5S and a molecular weight of 754.96 g/mol. Its IUPAC name is (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
• PubChem CID: 70091482
• Molecular Formula: C40H50N8O5S
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.36
• IUPAC Name: (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
• SMILES: Cc1cc(C)nc(SC2CCN(CC(O)C(Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc4ccccc4n3)C(C(=O)NC(C)(C)C)C2)n1
• InChI: InChI=1S/C40H50N8O5S/c1-24-19-25(2)43-39(42-24)54-28-17-18-48(33(21-28)38(53)47-40(3,4)5)23-34(49)31(20-26-11-7-6-8-12-26)45-37(52)32(22-35(41)50)46-36(51)30-16-15-27-13-9-10-14-29(27)44-30/h6-16,19,28,31-34,49H,17-18,20-23H2,1-5H3,(H2,41,50)(H,45,52)(H,46,51)(H,47,53)/t28?,31?,32-,33?,34?/m0/s1
• InChIKey: KVVDGVPHHUUYKP-DLNUIYLXSA-N
• XLogP: 3.24
• TPSA: 192.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?

The IUPAC name of (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (CID 70091482) is (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

What is the SMILES notation for (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?

The canonical SMILES for (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is Cc1cc(C)nc(SC2CCN(CC(O)C(Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc4ccccc4n3)C(C(=O)NC(C)(C)C)C2)n1.

What is the InChIKey of (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?

The InChIKey is KVVDGVPHHUUYKP-DLNUIYLXSA-N. The full InChI is InChI=1S/C40H50N8O5S/c1-24-19-25(2)43-39(42-24)54-28-17-18-48(33(21-28)38(53)47-40(3,4)5)23-34(49)31(20-26-11-7-6-8-12-26)45-37(52)32(22-35(41)50)46-36(51)30-16-15-27-13-9-10-14-29(27)44-30/h6-16,19,28,31-34,49H,17-18,20-23H2,1-5H3,(H2,41,50)(H,45,52)(H,46,51)(H,47,53)/t28?,31?,32-,33?,34?/m0/s1.

What are the key properties of (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?

(2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 754.96 g/mol, XLogP of 3.24, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 70091482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).