(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

C44H51ClN8O14S — CID 89349074

IUPAC(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
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCC(=O)O)C(N)=O)cc1
InChIInChI=1S/C44H51ClN8O14S/c1-24-10-12-28(13-11-24)68(66,67)52-33(21-39(59)60)43(64)50-31(14-16-37(55)56)41(62)48-23-36(54)49-32(19-25-6-5-7-27(45)18-25)42(63)51-34(20-26-22-47-30-9-4-3-8-29(26)30)44(65)53(2)35(40(46)61)15-17-38(57)58/h3-13,18,22,31-35,47,52H,14-17,19-21,23H2,1-2H3,(H2,46,61)(H,48,62)(H,49,54)(H,50,64)(H,51,63)(H,55,56)(H,57,58)(H,59,60)/t31-,32-,33+,34-,35-/m0/s1
InChIKeyMZEDPAFTSKXYOF-LMOJIFKQSA-N
MW983.45 g/mol
LogP0.35
Rot. Bonds26

About (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

(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 (PubChem CID 89349074) has the molecular formula C44H51ClN8O14S and a molecular weight of 983.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89349074
Molecular FormulaC44H51ClN8O14S
Molecular Weight983.45 g/mol
Exact Mass982.29
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCC(=O)O)C(N)=O)cc1
InChIInChI=1S/C44H51ClN8O14S/c1-24-10-12-28(13-11-24)68(66,67)52-33(21-39(59)60)43(64)50-31(14-16-37(55)56)41(62)48-23-36(54)49-32(19-25-6-5-7-27(45)18-25)42(63)51-34(20-26-22-47-30-9-4-3-8-29(26)30)44(65)53(2)35(40(46)61)15-17-38(57)58/h3-13,18,22,31-35,47,52H,14-17,19-21,23H2,1-2H3,(H2,46,61)(H,48,62)(H,49,54)(H,50,64)(H,51,63)(H,55,56)(H,57,58)(H,59,60)/t31-,32-,33+,34-,35-/m0/s1
InChIKeyMZEDPAFTSKXYOF-LMOJIFKQSA-N
XLogP0.35
TPSA353.66 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.45
LogP ≤ 50.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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
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
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
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
CID 89349043
CID 89349043
(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
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-[[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
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 11766480
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCC(=O)O)C(N)=O)cc1.
What is the InChIKey of (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?
The InChIKey is MZEDPAFTSKXYOF-LMOJIFKQSA-N. The full InChI is InChI=1S/C44H51ClN8O14S/c1-24-10-12-28(13-11-24)68(66,67)52-33(21-39(59)60)43(64)50-31(14-16-37(55)56)41(62)48-23-36(54)49-32(19-25-6-5-7-27(45)18-25)42(63)51-34(20-26-22-47-30-9-4-3-8-29(26)30)44(65)53(2)35(40(46)61)15-17-38(57)58/h3-13,18,22,31-35,47,52H,14-17,19-21,23H2,1-2H3,(H2,46,61)(H,48,62)(H,49,54)(H,50,64)(H,51,63)(H,55,56)(H,57,58)(H,59,60)/t31-,32-,33+,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 983.45 g/mol, XLogP of 0.35, 26 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89349074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).