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

C46H49Cl2N5O11 — CID 91376011

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

2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid (PubChem CID 91376011) has the molecular formula C46H49Cl2N5O11 and a molecular weight of 918.83 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid
• PubChem CID: 91376011
• Molecular Formula: C46H49Cl2N5O11
• Molecular Weight: 918.83 g/mol
• Exact Mass: 917.28
• IUPAC Name: 2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid
• SMILES: CC(=O)OC(C(=O)Nc1ccc(C)cc1)C(OC(C)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(CCc1ccccc1)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C46H49Cl2N5O11/c1-26-15-20-34(21-16-26)50-44(59)39(63-28(3)54)40(64-29(4)55)45(60)53-37(23-31-13-9-6-10-14-31)42(57)52-38(24-32-18-19-33(47)25-35(32)48)43(58)51-36(41(56)49-27(2)46(61)62)22-17-30-11-7-5-8-12-30/h5-16,18-21,25,27,36-40H,17,22-24H2,1-4H3,(H,49,56)(H,50,59)(H,51,58)(H,52,57)(H,53,60)(H,61,62)
• InChIKey: SMHWRZVLNHFKQS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 235.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.83
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid (CID 91376011) is 2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid is CC(=O)OC(C(=O)Nc1ccc(C)cc1)C(OC(C)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(CCc1ccccc1)C(=O)NC(C)C(=O)O.

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

The InChIKey is SMHWRZVLNHFKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49Cl2N5O11/c1-26-15-20-34(21-16-26)50-44(59)39(63-28(3)54)40(64-29(4)55)45(60)53-37(23-31-13-9-6-10-14-31)42(57)52-38(24-32-18-19-33(47)25-35(32)48)43(58)51-36(41(56)49-27(2)46(61)62)22-17-30-11-7-5-8-12-30/h5-16,18-21,25,27,36-40H,17,22-24H2,1-4H3,(H,49,56)(H,50,59)(H,51,58)(H,52,57)(H,53,60)(H,61,62).

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

2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid has a molecular weight of 918.83 g/mol, XLogP of 4.27, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 91376011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).