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 150044385

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

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 150044385) has the molecular formula C30H29Cl2N5O3 and a molecular weight of 578.50 g/mol. Its IUPAC name is 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: 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: 150044385
• Molecular Formula: C30H29Cl2N5O3
• Molecular Weight: 578.50 g/mol
• Exact Mass: 577.16
• IUPAC Name: 2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide
• SMILES: CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2
• InChI: 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
• InChIKey: DJYQXIBDOXATLX-HSLSYKTRSA-N
• XLogP: 4.57
• TPSA: 120.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2.

What is the InChIKey of 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-HSLSYKTRSA-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 2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide?

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 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 150044385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).