2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide

C24H33Cl2N3O6S — CID 155374969

About 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide

2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide (PubChem CID 155374969) has the molecular formula C24H33Cl2N3O6S and a molecular weight of 562.52 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide
• PubChem CID: 155374969
• Molecular Formula: C24H33Cl2N3O6S
• Molecular Weight: 562.52 g/mol
• Exact Mass: 561.15
• IUPAC Name: 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide
• SMILES: COC[C@H](NC(=O)[C@@H](CSC)NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C24H33Cl2N3O6S/c1-13(2)8-17(20(30)24(3)12-35-24)27-22(32)18(10-34-4)28-23(33)19(11-36-5)29-21(31)15-9-14(25)6-7-16(15)26/h6-7,9,13,17-19H,8,10-12H2,1-5H3,(H,27,32)(H,28,33)(H,29,31)/t17-,18-,19+,24+/m0/s1
• InChIKey: YFCVSZRXGHERFH-YBJWPOLQSA-N
• XLogP: 2.47
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide (CID 155374969) is 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide is COC[C@H](NC(=O)[C@@H](CSC)NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide?

The InChIKey is YFCVSZRXGHERFH-YBJWPOLQSA-N. The full InChI is InChI=1S/C24H33Cl2N3O6S/c1-13(2)8-17(20(30)24(3)12-35-24)27-22(32)18(10-34-4)28-23(33)19(11-36-5)29-21(31)15-9-14(25)6-7-16(15)26/h6-7,9,13,17-19H,8,10-12H2,1-5H3,(H,27,32)(H,28,33)(H,29,31)/t17-,18-,19+,24+/m0/s1.

What are the key properties of 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide?

2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide has a molecular weight of 562.52 g/mol, XLogP of 2.47, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[(2S)-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 155374969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).