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

C33H31N5O5S — CID 67569892

IUPAC2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide
SMILESNC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)N2CCc3c2ccc(S(=O)(=O)[C@H]2CNC(=O)N2)c3-c2ccccc2)cc1
InChIInChI=1S/C33H31N5O5S/c34-26(19-21-7-3-1-4-8-21)31(39)36-24-13-11-23(12-14-24)32(40)38-18-17-25-27(38)15-16-28(30(25)22-9-5-2-6-10-22)44(42,43)29-20-35-33(41)37-29/h1-16,26,29H,17-20,34H2,(H,36,39)(H2,35,37,41)/t26?,29-/m0/s1
InChIKeySOYDUNPBARMBBM-BTMGADRYSA-N
MW609.71 g/mol
LogP3.48
Rot. Bonds8

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

2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide (PubChem CID 67569892) 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-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide
PubChem CID67569892
Molecular FormulaC33H31N5O5S
Molecular Weight609.71 g/mol
Exact Mass609.20
IUPAC Name2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide
SMILESNC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)N2CCc3c2ccc(S(=O)(=O)[C@H]2CNC(=O)N2)c3-c2ccccc2)cc1
InChIInChI=1S/C33H31N5O5S/c34-26(19-21-7-3-1-4-8-21)31(39)36-24-13-11-23(12-14-24)32(40)38-18-17-25-27(38)15-16-28(30(25)22-9-5-2-6-10-22)44(42,43)29-20-35-33(41)37-29/h1-16,26,29H,17-20,34H2,(H,36,39)(H2,35,37,41)/t26?,29-/m0/s1
InChIKeySOYDUNPBARMBBM-BTMGADRYSA-N
XLogP3.48
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide
CID 21311000
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
4-[(2-amino-3-phenylpropanoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 119865081
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]cyclopropanecarboxamide
CID 119276864
4-[(2-amino-3-phenylpropanoyl)amino]-N-cyclopropylbenzamide;hydrochloride
CID 119276041
4-[(2-amino-3-phenylpropanoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide;dihydrochloride
CID 119865080
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654
(2S)-2-amino-N-[4-(cyclopropylmethylsulfamoyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119287752
(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride
CID 119331442

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide?
The IUPAC name of 2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide (CID 67569892) is 2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for 2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide?
The canonical SMILES for 2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide is NC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)N2CCc3c2ccc(S(=O)(=O)[C@H]2CNC(=O)N2)c3-c2ccccc2)cc1.
What is the InChIKey of 2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide?
The InChIKey is SOYDUNPBARMBBM-BTMGADRYSA-N. The full InChI is InChI=1S/C33H31N5O5S/c34-26(19-21-7-3-1-4-8-21)31(39)36-24-13-11-23(12-14-24)32(40)38-18-17-25-27(38)15-16-28(30(25)22-9-5-2-6-10-22)44(42,43)29-20-35-33(41)37-29/h1-16,26,29H,17-20,34H2,(H,36,39)(H2,35,37,41)/t26?,29-/m0/s1.
What are the key properties of 2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide?
2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide has a molecular weight of 609.71 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[5-[(4S)-2-oxoimidazolidin-4-yl]sulfonyl-4-phenyl-2,3-dihydroindole-1-carbonyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 67569892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).