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

C33H31N5O5S — CID 21311000

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

2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide (PubChem CID 21311000) has the molecular formula C33H31N5O5S and a molecular weight of 609.71 g/mol. Its IUPAC name is 2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide
• PubChem CID: 21311000
• Molecular Formula: C33H31N5O5S
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.20
• IUPAC Name: 2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide
• SMILES: NC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)cc1
• InChI: InChI=1S/C33H31N5O5S/c34-28(19-22-7-3-1-4-8-22)31(39)35-26-13-11-24(12-14-26)32(40)37-18-17-25-20-27(15-16-30(25)37)44(42,43)38-21-29(36-33(38)41)23-9-5-2-6-10-23/h1-16,20,28-29H,17-19,21,34H2,(H,35,39)(H,36,41)/t28?,29-/m1/s1
• InChIKey: WHOPPRMVHNZNRP-YPJJGMIRSA-N
• XLogP: 3.85
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide (CID 21311000) is 2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide.

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

The canonical SMILES for 2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide is NC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)cc1.

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

The InChIKey is WHOPPRMVHNZNRP-YPJJGMIRSA-N. The full InChI is InChI=1S/C33H31N5O5S/c34-28(19-22-7-3-1-4-8-22)31(39)35-26-13-11-24(12-14-26)32(40)37-18-17-25-20-27(15-16-30(25)37)44(42,43)38-21-29(36-33(38)41)23-9-5-2-6-10-23/h1-16,20,28-29H,17-19,21,34H2,(H,35,39)(H,36,41)/t28?,29-/m1/s1.

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

2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide has a molecular weight of 609.71 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 21311000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).