(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide

C29H36N4O4S — CID 167109365

About (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide

(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide (PubChem CID 167109365) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide
• PubChem CID: 167109365
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide
• SMILES: CC1(C)S[C@@H]2CCCCC(=O)N2[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H36N4O4S/c1-29(2)26(33-23(35)15-9-10-16-24(33)38-29)28(37)31-21(17-18-22(30)34)27(36)32-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21,24-26H,9-10,15-18H2,1-2H3,(H2,30,34)(H,31,37)(H,32,36)/t21-,24+,26+/m0/s1
• InChIKey: IEWHAOOYSNNZMM-BBVWWWHTSA-N
• XLogP: 3.27
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide?

The IUPAC name of (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide (CID 167109365) is (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide.

What is the SMILES notation for (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide?

The canonical SMILES for (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide is CC1(C)S[C@@H]2CCCCC(=O)N2[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide?

The InChIKey is IEWHAOOYSNNZMM-BBVWWWHTSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-29(2)26(33-23(35)15-9-10-16-24(33)38-29)28(37)31-21(17-18-22(30)34)27(36)32-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21,24-26H,9-10,15-18H2,1-2H3,(H2,30,34)(H,31,37)(H,32,36)/t21-,24+,26+/m0/s1.

What are the key properties of (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide?

(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide has a molecular weight of 536.70 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide is sourced from PubChem (CID 167109365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).