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

C41H43Cl2N5O7 — CID 143947617

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

2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 143947617) has the molecular formula C41H43Cl2N5O7 and a molecular weight of 788.73 g/mol. Its IUPAC name is 2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 143947617
• Molecular Formula: C41H43Cl2N5O7
• Molecular Weight: 788.73 g/mol
• Exact Mass: 787.25
• IUPAC Name: 2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: Cc1ccc(NC(=O)CCC(=O)N[C@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)O)cc1
• InChI: InChI=1S/C41H43Cl2N5O7/c1-26-12-17-31(18-13-26)45-36(49)20-21-37(50)46-33(19-14-27-8-4-2-5-9-27)40(54)48-35(23-29-15-16-30(42)24-32(29)43)41(55)47-34(39(53)44-25-38(51)52)22-28-10-6-3-7-11-28/h2-13,15-18,24,33-35H,14,19-23,25H2,1H3,(H,44,53)(H,45,49)(H,46,50)(H,47,55)(H,48,54)(H,51,52)/t33-,34-,35+/m1/s1
• InChIKey: OSEBPWJYRXVLMJ-VATRIRCNSA-N
• XLogP: 4.79
• TPSA: 182.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.73
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 143947617) is 2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

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

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

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

The InChIKey is OSEBPWJYRXVLMJ-VATRIRCNSA-N. The full InChI is InChI=1S/C41H43Cl2N5O7/c1-26-12-17-31(18-13-26)45-36(49)20-21-37(50)46-33(19-14-27-8-4-2-5-9-27)40(54)48-35(23-29-15-16-30(42)24-32(29)43)41(55)47-34(39(53)44-25-38(51)52)22-28-10-6-3-7-11-28/h2-13,15-18,24,33-35H,14,19-23,25H2,1H3,(H,44,53)(H,45,49)(H,46,50)(H,47,55)(H,48,54)(H,51,52)/t33-,34-,35+/m1/s1.

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

2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 788.73 g/mol, XLogP of 4.79, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 143947617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).