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

C44H48F4N8O14S — CID 123792998

IUPAC5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(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)cc1C(F)(F)F
InChIInChI=1S/C44H48F4N8O14S/c1-22-9-10-26(18-28(22)44(46,47)48)71(69,70)56-34(19-38(62)63)43(68)54-31(12-14-37(60)61)40(65)51-21-35(57)52-32(16-23-5-4-6-25(45)15-23)41(66)55-33(17-24-20-50-29-8-3-2-7-27(24)29)42(67)53-30(39(49)64)11-13-36(58)59/h2-10,15,18,20,30-34,50,56H,11-14,16-17,19,21H2,1H3,(H2,49,64)(H,51,65)(H,52,57)(H,53,67)(H,54,68)(H,55,66)(H,58,59)(H,60,61)(H,62,63)
InChIKeyRDJUEURRJPIPDG-UHFFFAOYSA-N
MW1020.97 g/mol
LogP0.51
Rot. Bonds26

About 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]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-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 123792998) has the molecular formula C44H48F4N8O14S and a molecular weight of 1020.97 g/mol. Its IUPAC name is 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]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 Name5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID123792998
Molecular FormulaC44H48F4N8O14S
Molecular Weight1020.97 g/mol
Exact Mass1020.29
IUPAC Name5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(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)cc1C(F)(F)F
InChIInChI=1S/C44H48F4N8O14S/c1-22-9-10-26(18-28(22)44(46,47)48)71(69,70)56-34(19-38(62)63)43(68)54-31(12-14-37(60)61)40(65)51-21-35(57)52-32(16-23-5-4-6-25(45)15-23)41(66)55-33(17-24-20-50-29-8-3-2-7-27(24)29)42(67)53-30(39(49)64)11-13-36(58)59/h2-10,15,18,20,30-34,50,56H,11-14,16-17,19,21H2,1H3,(H2,49,64)(H,51,65)(H,52,57)(H,53,67)(H,54,68)(H,55,66)(H,58,59)(H,60,61)(H,62,63)
InChIKeyRDJUEURRJPIPDG-UHFFFAOYSA-N
XLogP0.51
TPSA362.45 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.97
LogP ≤ 50.51
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

CID 89349043
CID 89349043
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
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 138538904
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(2,4-dibromophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 89349094
(4S)-5-[[6-[[(2S)-1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-2-yl]amino]-6-oxohexyl]amino]-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 89349046
5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123549294
5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123940369
5-[[6-[[1-amino-6-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123153665
5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 123778497
(4S)-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2R)-3-carboxy-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-5-oxopentanoic acid
CID 89349074
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 10234406
5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 23277796

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]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-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 123792998) is 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]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-[[4-methyl-3-(trifluoromethyl)phenyl]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-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is Cc1ccc(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)cc1C(F)(F)F.
What is the InChIKey of 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]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 RDJUEURRJPIPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F4N8O14S/c1-22-9-10-26(18-28(22)44(46,47)48)71(69,70)56-34(19-38(62)63)43(68)54-31(12-14-37(60)61)40(65)51-21-35(57)52-32(16-23-5-4-6-25(45)15-23)41(66)55-33(17-24-20-50-29-8-3-2-7-27(24)29)42(67)53-30(39(49)64)11-13-36(58)59/h2-10,15,18,20,30-34,50,56H,11-14,16-17,19,21H2,1H3,(H2,49,64)(H,51,65)(H,52,57)(H,53,67)(H,54,68)(H,55,66)(H,58,59)(H,60,61)(H,62,63).
What are the key properties of 5-amino-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[[4-methyl-3-(trifluoromethyl)phenyl]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-[[4-methyl-3-(trifluoromethyl)phenyl]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 1020.97 g/mol, XLogP of 0.51, 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-[[4-methyl-3-(trifluoromethyl)phenyl]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 123792998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).