(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

C27H33N3O5S — CID 100532538

About (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (PubChem CID 100532538) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
• PubChem CID: 100532538
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C27H33N3O5S/c1-3-23(26(32)28-21-13-5-4-6-14-21)29(17-20-12-8-7-11-19(20)2)25(31)18-30-27(33)22-15-9-10-16-24(22)36(30,34)35/h7-12,15-16,21,23H,3-6,13-14,17-18H2,1-2H3,(H,28,32)/t23-/m0/s1
• InChIKey: TUHCSZXYRPUMEU-QHCPKHFHSA-N
• XLogP: 3.40
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (CID 100532538) is (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The InChIKey is TUHCSZXYRPUMEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-3-23(26(32)28-21-13-5-4-6-14-21)29(17-20-12-8-7-11-19(20)2)25(31)18-30-27(33)22-15-9-10-16-24(22)36(30,34)35/h7-12,15-16,21,23H,3-6,13-14,17-18H2,1-2H3,(H,28,32)/t23-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide has a molecular weight of 511.64 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is sourced from PubChem (CID 100532538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).