(2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide

C29H31N5O5S2 — CID 86289001

About (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide (PubChem CID 86289001) has the molecular formula C29H31N5O5S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide
• PubChem CID: 86289001
• Molecular Formula: C29H31N5O5S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.18
• IUPAC Name: (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide
• SMILES: CSCC[C@H](N)C(=O)Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)cc1
• InChI: InChI=1S/C29H31N5O5S2/c1-40-16-14-24(30)27(35)31-22-9-7-20(8-10-22)28(36)33-15-13-21-17-23(11-12-26(21)33)41(38,39)34-18-25(32-29(34)37)19-5-3-2-4-6-19/h2-12,17,24-25H,13-16,18,30H2,1H3,(H,31,35)(H,32,37)/t24-,25+/m0/s1
• InChIKey: LULFMVFYMPNXCM-LOSJGSFVSA-N
• XLogP: 3.36
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide?

The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide (CID 86289001) is (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide.

What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide?

The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide is CSCC[C@H](N)C(=O)Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)cc1.

What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide?

The InChIKey is LULFMVFYMPNXCM-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H31N5O5S2/c1-40-16-14-24(30)27(35)31-22-9-7-20(8-10-22)28(36)33-15-13-21-17-23(11-12-26(21)33)41(38,39)34-18-25(32-29(34)37)19-5-3-2-4-6-19/h2-12,17,24-25H,13-16,18,30H2,1H3,(H,31,35)(H,32,37)/t24-,25+/m0/s1.

What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide?

(2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide has a molecular weight of 593.73 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-methylsulfanyl-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]butanamide is sourced from PubChem (CID 86289001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).