(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

C33H30N4O3S3 — CID 126341422

About (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (PubChem CID 126341422) has the molecular formula C33H30N4O3S3 and a molecular weight of 626.83 g/mol. Its IUPAC name is (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
• PubChem CID: 126341422
• Molecular Formula: C33H30N4O3S3
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.15
• IUPAC Name: (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
• SMILES: C[C@@H](SCC(=O)Nc1ccccc1)C(=O)Nc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C33H30N4O3S3/c1-22(41-20-29(38)34-25-15-9-4-10-16-25)32(40)35-26-17-18-27-28(19-26)43-33(36-27)42-21-30(39)37-31(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-19,22,31H,20-21H2,1H3,(H,34,38)(H,35,40)(H,37,39)/t22-/m1/s1
• InChIKey: LCKAAVRHAQMQJH-JOCHJYFZSA-N
• XLogP: 6.99
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?

The IUPAC name of (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (CID 126341422) is (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.

What is the SMILES notation for (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?

The canonical SMILES for (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is C[C@@H](SCC(=O)Nc1ccccc1)C(=O)Nc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1.

What is the InChIKey of (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?

The InChIKey is LCKAAVRHAQMQJH-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H30N4O3S3/c1-22(41-20-29(38)34-25-15-9-4-10-16-25)32(40)35-26-17-18-27-28(19-26)43-33(36-27)42-21-30(39)37-31(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-19,22,31H,20-21H2,1H3,(H,34,38)(H,35,40)(H,37,39)/t22-/m1/s1.

What are the key properties of (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?

(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 626.83 g/mol, XLogP of 6.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 126341422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).