(2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide

C30H29Cl2N5O3 — CID 69193471

IUPAC(2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C30H29Cl2N5O3/c1-17(38)35-28(12-20-14-34-27-5-3-2-4-24(20)27)29(39)36-23-9-7-19-15-37(16-21(19)10-23)30(40)26(33)11-18-6-8-22(31)13-25(18)32/h2-10,13-14,26,28,34H,11-12,15-16,33H2,1H3,(H,35,38)(H,36,39)/t26-,28+/m1/s1
InChIKeyDJYQXIBDOXATLX-IAPPQJPRSA-N
MW578.50 g/mol
LogP4.57
Rot. Bonds8

About (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide

(2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 69193471) has the molecular formula C30H29Cl2N5O3 and a molecular weight of 578.50 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID69193471
Molecular FormulaC30H29Cl2N5O3
Molecular Weight578.50 g/mol
Exact Mass577.16
IUPAC Name(2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C30H29Cl2N5O3/c1-17(38)35-28(12-20-14-34-27-5-3-2-4-24(20)27)29(39)36-23-9-7-19-15-37(16-21(19)10-23)30(40)26(33)11-18-6-8-22(31)13-25(18)32/h2-10,13-14,26,28,34H,11-12,15-16,33H2,1H3,(H,35,38)(H,36,39)/t26-,28+/m1/s1
InChIKeyDJYQXIBDOXATLX-IAPPQJPRSA-N
XLogP4.57
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.50
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide
CID 150044385
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
CID 69193547
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
CID 164907179
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 69193561
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide
CID 55937867
2-acetamido-N-(4-acetamido-3-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 46421755
N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 86945334
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide
CID 54230600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide (CID 69193471) is (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is DJYQXIBDOXATLX-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H29Cl2N5O3/c1-17(38)35-28(12-20-14-34-27-5-3-2-4-24(20)27)29(39)36-23-9-7-19-15-37(16-21(19)10-23)30(40)26(33)11-18-6-8-22(31)13-25(18)32/h2-10,13-14,26,28,34H,11-12,15-16,33H2,1H3,(H,35,38)(H,36,39)/t26-,28+/m1/s1.
What are the key properties of (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 578.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 69193471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).