2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid

C44H60N8O21S3 — CID 88900386

IUPAC2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid
SMILESCNC(=O)C1CCCN1C(=O)[C@@H](C)OC(=O)OCCSSC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=S)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C44H60N8O21S3/c1-22(38(62)52-16-6-9-30(52)37(61)45-2)73-44(71)72-17-18-75-76-21-29(42(69)70)49-35(59)27(19-23-7-4-3-5-8-23)48-36(60)28(20-34(57)58)47-32(54)13-10-24(39(63)64)46-31(53)14-11-25(40(65)66)50-43(74)51-26(41(67)68)12-15-33(55)56/h3-5,7-8,22,24-30H,6,9-21H2,1-2H3,(H,45,61)(H,46,53)(H,47,54)(H,48,60)(H,49,59)(H,55,56)(H,57,58)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,50,51,74)/t22-,24+,25+,26?,27?,28+,29+,30?/m1/s1
InChIKeyOCFLFCAYOVTPLA-LZKNDQJCSA-N
MW1133.20 g/mol
LogP-1.73
Rot. Bonds34

About 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid

2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid (PubChem CID 88900386) has the molecular formula C44H60N8O21S3 and a molecular weight of 1133.20 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid
PubChem CID88900386
Molecular FormulaC44H60N8O21S3
Molecular Weight1133.20 g/mol
Exact Mass1132.30
IUPAC Name2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid
SMILESCNC(=O)C1CCCN1C(=O)[C@@H](C)OC(=O)OCCSSC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=S)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C44H60N8O21S3/c1-22(38(62)52-16-6-9-30(52)37(61)45-2)73-44(71)72-17-18-75-76-21-29(42(69)70)49-35(59)27(19-23-7-4-3-5-8-23)48-36(60)28(20-34(57)58)47-32(54)13-10-24(39(63)64)46-31(53)14-11-25(40(65)66)50-43(74)51-26(41(67)68)12-15-33(55)56/h3-5,7-8,22,24-30H,6,9-21H2,1-2H3,(H,45,61)(H,46,53)(H,47,54)(H,48,60)(H,49,59)(H,55,56)(H,57,58)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,50,51,74)/t22-,24+,25+,26?,27?,28+,29+,30?/m1/s1
InChIKeyOCFLFCAYOVTPLA-LZKNDQJCSA-N
XLogP-1.73
TPSA449.20 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.20
LogP ≤ 5-1.73
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
CID 89304833
(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155138474
(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155066219
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18297262
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18297111
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19999231
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18616076
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 171037339
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10234316
(2S)-2-[[(2S)-1-[3-[(2-amino-2-carboxyethyl)disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 54461429

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid (CID 88900386) is 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid is CNC(=O)C1CCCN1C(=O)[C@@H](C)OC(=O)OCCSSC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=S)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid?
The InChIKey is OCFLFCAYOVTPLA-LZKNDQJCSA-N. The full InChI is InChI=1S/C44H60N8O21S3/c1-22(38(62)52-16-6-9-30(52)37(61)45-2)73-44(71)72-17-18-75-76-21-29(42(69)70)49-35(59)27(19-23-7-4-3-5-8-23)48-36(60)28(20-34(57)58)47-32(54)13-10-24(39(63)64)46-31(53)14-11-25(40(65)66)50-43(74)51-26(41(67)68)12-15-33(55)56/h3-5,7-8,22,24-30H,6,9-21H2,1-2H3,(H,45,61)(H,46,53)(H,47,54)(H,48,60)(H,49,59)(H,55,56)(H,57,58)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,50,51,74)/t22-,24+,25+,26?,27?,28+,29+,30?/m1/s1.
What are the key properties of 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid has a molecular weight of 1133.20 g/mol, XLogP of -1.73, 34 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid is sourced from PubChem (CID 88900386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).