2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C42H45Cl2N5O7 — CID 90944703

About 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 90944703) has the molecular formula C42H45Cl2N5O7 and a molecular weight of 802.76 g/mol. Its IUPAC name is 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 90944703
• Molecular Formula: C42H45Cl2N5O7
• Molecular Weight: 802.76 g/mol
• Exact Mass: 801.27
• IUPAC Name: 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: Cc1ccc(NC(=O)CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(Cl)cc2Cl)C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc1
• InChI: InChI=1S/C42H45Cl2N5O7/c1-26-13-18-32(19-14-26)46-37(50)21-22-38(51)47-34(20-15-28-9-5-3-6-10-28)39(52)49-36(24-30-16-17-31(43)25-33(30)44)41(54)48-35(23-29-11-7-4-8-12-29)40(53)45-27(2)42(55)56/h3-14,16-19,25,27,34-36H,15,20-24H2,1-2H3,(H,45,53)(H,46,50)(H,47,51)(H,48,54)(H,49,52)(H,55,56)
• InChIKey: NMFHTQRCVBOIQD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 182.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.76
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 90944703) is 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is Cc1ccc(NC(=O)CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(Cl)cc2Cl)C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc1.

What is the InChIKey of 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is NMFHTQRCVBOIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl2N5O7/c1-26-13-18-32(19-14-26)46-37(50)21-22-38(51)47-34(20-15-28-9-5-3-6-10-28)39(52)49-36(24-30-16-17-31(43)25-33(30)44)41(54)48-35(23-29-11-7-4-8-12-29)40(53)45-27(2)42(55)56/h3-14,16-19,25,27,34-36H,15,20-24H2,1-2H3,(H,45,53)(H,46,50)(H,47,51)(H,48,54)(H,49,52)(H,55,56).

What are the key properties of 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 802.76 g/mol, XLogP of 5.18, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 90944703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).