(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid

C34H49N11O21S4 — CID 138484516

IUPAC(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid
SMILESNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=O)O
InChIInChI=1S/C34H49N11O21S4/c35-32(63)66-8-9-67-68-14-19(31(61)62)42-30(60)18(13-26(55)56)41-29(59)17(12-25(53)54)40-28(58)16(11-24(51)52)39-27(57)15(10-23(49)50)38-21(47)4-2-1-3-7-37-20(46)5-6-22(48)43-33-44-45-34(69-33)70(36,64)65/h15-19H,1-14H2,(H2,35,63)(H,37,46)(H,38,47)(H,39,57)(H,40,58)(H,41,59)(H,42,60)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,61,62)(H2,36,64,65)(H,43,44,48)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyAJEHATVKGBSACA-VMXHOPILSA-N
MW1076.09 g/mol
LogP-4.54
Rot. Bonds35

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid (PubChem CID 138484516) has the molecular formula C34H49N11O21S4 and a molecular weight of 1076.09 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid
PubChem CID138484516
Molecular FormulaC34H49N11O21S4
Molecular Weight1076.09 g/mol
Exact Mass1075.20
IUPAC Name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid
SMILESNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=O)O
InChIInChI=1S/C34H49N11O21S4/c35-32(63)66-8-9-67-68-14-19(31(61)62)42-30(60)18(13-26(55)56)41-29(59)17(12-25(53)54)40-28(58)16(11-24(51)52)39-27(57)15(10-23(49)50)38-21(47)4-2-1-3-7-37-20(46)5-6-22(48)43-33-44-45-34(69-33)70(36,64)65/h15-19H,1-14H2,(H2,35,63)(H,37,46)(H,38,47)(H,39,57)(H,40,58)(H,41,59)(H,42,60)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,61,62)(H2,36,64,65)(H,43,44,48)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyAJEHATVKGBSACA-VMXHOPILSA-N
XLogP-4.54
TPSA528.46 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.09
LogP ≤ 5-4.54
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid with MolForge

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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
ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate
CID 3083283
N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]-2-propylpentanamide
CID 11760610
8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
CID 152763426
18-[[1-carboxy-4-(2-methoxyethylamino)-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59576346
2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 123282275
6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid
CID 123258343
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
(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
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid
CID 123888203
5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid
CID 138484573

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid (CID 138484516) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid is NC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=O)O.
What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid?
The InChIKey is AJEHATVKGBSACA-VMXHOPILSA-N. The full InChI is InChI=1S/C34H49N11O21S4/c35-32(63)66-8-9-67-68-14-19(31(61)62)42-30(60)18(13-26(55)56)41-29(59)17(12-25(53)54)40-28(58)16(11-24(51)52)39-27(57)15(10-23(49)50)38-21(47)4-2-1-3-7-37-20(46)5-6-22(48)43-33-44-45-34(69-33)70(36,64)65/h15-19H,1-14H2,(H2,35,63)(H,37,46)(H,38,47)(H,39,57)(H,40,58)(H,41,59)(H,42,60)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,61,62)(H2,36,64,65)(H,43,44,48)/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid?
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid has a molecular weight of 1076.09 g/mol, XLogP of -4.54, 35 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid is sourced from PubChem (CID 138484516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).