(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

C36H48N6O18S3 — CID 89304833

IUPAC(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
SMILESCC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C36H48N6O18S3/c1-18(43)60-13-14-62-63-17-25(35(58)59)40-30(50)23(15-19-5-3-2-4-6-19)39-31(51)24(16-29(48)49)38-27(45)10-7-20(32(52)53)37-26(44)11-8-21(33(54)55)41-36(61)42-22(34(56)57)9-12-28(46)47/h2-6,20-25H,7-17H2,1H3,(H,37,44)(H,38,45)(H,39,51)(H,40,50)(H,46,47)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,41,42,61)/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKeySHFCTDGSQCZTSY-OOPVGHQCSA-N
MW949.00 g/mol
LogP-1.45
Rot. Bonds31

About (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

(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 (PubChem CID 89304833) has the molecular formula C36H48N6O18S3 and a molecular weight of 949.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89304833
Molecular FormulaC36H48N6O18S3
Molecular Weight949.00 g/mol
Exact Mass948.22
IUPAC Name(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
SMILESCC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C36H48N6O18S3/c1-18(43)60-13-14-62-63-17-25(35(58)59)40-30(50)23(15-19-5-3-2-4-6-19)39-31(51)24(16-29(48)49)38-27(45)10-7-20(32(52)53)37-26(44)11-8-21(33(54)55)41-36(61)42-22(34(56)57)9-12-28(46)47/h2-6,20-25H,7-17H2,1H3,(H,37,44)(H,38,45)(H,39,51)(H,40,50)(H,46,47)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,41,42,61)/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKeySHFCTDGSQCZTSY-OOPVGHQCSA-N
XLogP-1.45
TPSA390.56 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.00
LogP ≤ 5-1.45
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

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 (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-[[(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
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18237603
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18234046
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18750352
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18746558
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 10304407
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18296671
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18299403

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is SHFCTDGSQCZTSY-OOPVGHQCSA-N. The full InChI is InChI=1S/C36H48N6O18S3/c1-18(43)60-13-14-62-63-17-25(35(58)59)40-30(50)23(15-19-5-3-2-4-6-19)39-31(51)24(16-29(48)49)38-27(45)10-7-20(32(52)53)37-26(44)11-8-21(33(54)55)41-36(61)42-22(34(56)57)9-12-28(46)47/h2-6,20-25H,7-17H2,1H3,(H,37,44)(H,38,45)(H,39,51)(H,40,50)(H,46,47)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,41,42,61)/t20-,21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 949.00 g/mol, XLogP of -1.45, 31 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89304833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).