2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C36H50N8O18S4 — CID 58325980

IUPAC2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)C(CNC(=O)c1cccc(C(=O)NCC(SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)OC)c1)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C36H50N8O18S4/c1-61-35(59)23(65-63-15-21(31(53)41-13-27(47)48)43-25(45)8-6-19(37)33(55)56)11-39-29(51)17-4-3-5-18(10-17)30(52)40-12-24(36(60)62-2)66-64-16-22(32(54)42-14-28(49)50)44-26(46)9-7-20(38)34(57)58/h3-5,10,19-24H,6-9,11-16,37-38H2,1-2H3,(H,39,51)(H,40,52)(H,41,53)(H,42,54)(H,43,45)(H,44,46)(H,47,48)(H,49,50)(H,55,56)(H,57,58)
InChIKeyMXNCQWRHEDJGLP-UHFFFAOYSA-N
MW1011.10 g/mol
LogP-3.25
Rot. Bonds32

About 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 58325980) has the molecular formula C36H50N8O18S4 and a molecular weight of 1011.10 g/mol. Its IUPAC name is 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID58325980
Molecular FormulaC36H50N8O18S4
Molecular Weight1011.10 g/mol
Exact Mass1010.21
IUPAC Name2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)C(CNC(=O)c1cccc(C(=O)NCC(SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)OC)c1)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C36H50N8O18S4/c1-61-35(59)23(65-63-15-21(31(53)41-13-27(47)48)43-25(45)8-6-19(37)33(55)56)11-39-29(51)17-4-3-5-18(10-17)30(52)40-12-24(36(60)62-2)66-64-16-22(32(54)42-14-28(49)50)44-26(46)9-7-20(38)34(57)58/h3-5,10,19-24H,6-9,11-16,37-38H2,1-2H3,(H,39,51)(H,40,52)(H,41,53)(H,42,54)(H,43,45)(H,44,46)(H,47,48)(H,49,50)(H,55,56)(H,57,58)
InChIKeyMXNCQWRHEDJGLP-UHFFFAOYSA-N
XLogP-3.25
TPSA428.44 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.10
LogP ≤ 5-3.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2R)-3-benzoylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145405368
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
(2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 102393005
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174735435
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 170443409
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155404135
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14368898
2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10157384

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 58325980) is 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COC(=O)C(CNC(=O)c1cccc(C(=O)NCC(SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)OC)c1)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is MXNCQWRHEDJGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O18S4/c1-61-35(59)23(65-63-15-21(31(53)41-13-27(47)48)43-25(45)8-6-19(37)33(55)56)11-39-29(51)17-4-3-5-18(10-17)30(52)40-12-24(36(60)62-2)66-64-16-22(32(54)42-14-28(49)50)44-26(46)9-7-20(38)34(57)58/h3-5,10,19-24H,6-9,11-16,37-38H2,1-2H3,(H,39,51)(H,40,52)(H,41,53)(H,42,54)(H,43,45)(H,44,46)(H,47,48)(H,49,50)(H,55,56)(H,57,58).
What are the key properties of 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1011.10 g/mol, XLogP of -3.25, 32 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-[[3-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-3-methoxy-3-oxopropyl]carbamoyl]benzoyl]amino]-1-methoxy-1-oxopropan-2-yl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58325980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).