(2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide

C22H28ClN5O5S2 — CID 77232207

About (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide

(2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide (PubChem CID 77232207) has the molecular formula C22H28ClN5O5S2 and a molecular weight of 542.08 g/mol. Its IUPAC name is (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 77232207
• Molecular Formula: C22H28ClN5O5S2
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.12
• IUPAC Name: (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide
• SMILES: CS(=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(N)S)c1cccc(Cl)c1
• InChI: InChI=1S/C22H28ClN5O5S2/c1-35(32,33)28-20(15-8-5-9-16(23)11-15)22(31)27-17(10-14-6-3-2-4-7-14)21(30)26-13-19(29)25-12-18(24)34/h2-9,11,17-18,20,28,34H,10,12-13,24H2,1H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18?,20-/m0/s1
• InChIKey: PPHTUQOEJXQTJS-DXCJPMOASA-N
• XLogP: 0.10
• TPSA: 159.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide (CID 77232207) is (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(N)S)c1cccc(Cl)c1.

What is the InChIKey of (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide?

The InChIKey is PPHTUQOEJXQTJS-DXCJPMOASA-N. The full InChI is InChI=1S/C22H28ClN5O5S2/c1-35(32,33)28-20(15-8-5-9-16(23)11-15)22(31)27-17(10-14-6-3-2-4-7-14)21(30)26-13-19(29)25-12-18(24)34/h2-9,11,17-18,20,28,34H,10,12-13,24H2,1H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18?,20-/m0/s1.

What are the key properties of (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide?

(2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide has a molecular weight of 542.08 g/mol, XLogP of 0.10, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 77232207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).