5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C44H51FN8O14S — CID 123935522

About 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 123935522) has the molecular formula C44H51FN8O14S and a molecular weight of 967.00 g/mol. Its IUPAC name is 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 123935522
• Molecular Formula: C44H51FN8O14S
• Molecular Weight: 967.00 g/mol
• Exact Mass: 966.32
• IUPAC Name: 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: Cc1cc(C)cc(S(=O)(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc2cccc(F)c2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCC(=O)O)C(N)=O)c1
• InChI: InChI=1S/C44H51FN8O14S/c1-23-14-24(2)16-28(15-23)68(66,67)53-35(20-39(59)60)44(65)51-32(11-13-38(57)58)41(62)48-22-36(54)49-33(18-25-6-5-7-27(45)17-25)42(63)52-34(19-26-21-47-30-9-4-3-8-29(26)30)43(64)50-31(40(46)61)10-12-37(55)56/h3-9,14-17,21,31-35,47,53H,10-13,18-20,22H2,1-2H3,(H2,46,61)(H,48,62)(H,49,54)(H,50,64)(H,51,65)(H,52,63)(H,55,56)(H,57,58)(H,59,60)
• InChIKey: OVLXPFUURRZCJH-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 362.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.00
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 123935522) is 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is Cc1cc(C)cc(S(=O)(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc2cccc(F)c2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCC(=O)O)C(N)=O)c1.

What is the InChIKey of 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is OVLXPFUURRZCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FN8O14S/c1-23-14-24(2)16-28(15-23)68(66,67)53-35(20-39(59)60)44(65)51-32(11-13-38(57)58)41(62)48-22-36(54)49-33(18-25-6-5-7-27(45)17-25)42(63)52-34(19-26-21-47-30-9-4-3-8-29(26)30)43(64)50-31(40(46)61)10-12-37(55)56/h3-9,14-17,21,31-35,47,53H,10-13,18-20,22H2,1-2H3,(H2,46,61)(H,48,62)(H,49,54)(H,50,64)(H,51,65)(H,52,63)(H,55,56)(H,57,58)(H,59,60).

What are the key properties of 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 967.00 g/mol, XLogP of -0.20, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(3,5-dimethylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123935522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).