methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride

C16H30Cl2N6O8S2 — CID 56602106

IUPACmethyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride
SMILESCOC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)NCC(=O)OC)NC(=O)CN.Cl.Cl
InChIInChI=1S/C16H28N6O8S2.2ClH/c1-29-13(25)5-19-15(27)9(21-11(23)3-17)7-31-32-8-10(22-12(24)4-18)16(28)20-6-14(26)30-2;;/h9-10H,3-8,17-18H2,1-2H3,(H,19,27)(H,20,28)(H,21,23)(H,22,24);2*1H/t9-,10-;;/m0../s1
InChIKeyCEHRNBCMXFKHIO-BZDVOYDHSA-N
MW569.49 g/mol
LogP-3.32
Rot. Bonds15

About methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride

methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride (PubChem CID 56602106) has the molecular formula C16H30Cl2N6O8S2 and a molecular weight of 569.49 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride
PubChem CID56602106
Molecular FormulaC16H30Cl2N6O8S2
Molecular Weight569.49 g/mol
Exact Mass568.09
IUPAC Namemethyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride
SMILESCOC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)NCC(=O)OC)NC(=O)CN.Cl.Cl
InChIInChI=1S/C16H28N6O8S2.2ClH/c1-29-13(25)5-19-15(27)9(21-11(23)3-17)7-31-32-8-10(22-12(24)4-18)16(28)20-6-14(26)30-2;;/h9-10H,3-8,17-18H2,1-2H3,(H,19,27)(H,20,28)(H,21,23)(H,22,24);2*1H/t9-,10-;;/m0../s1
InChIKeyCEHRNBCMXFKHIO-BZDVOYDHSA-N
XLogP-3.32
TPSA221.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 5-3.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
CID 57341762
methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate
CID 54222962
methyl 2-[(2-aminoacetyl)amino]acetate;hydrochloride
CID 13029724
methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
CID 88813030
[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138532286
methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate
CID 102043631
[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138522022
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 101431726
methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate
CID 11981282
methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080527
2-[(2-aminoacetyl)amino]-4-methyl-N-(2-oxopropyl)pentanamide
CID 123621457

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride?
The IUPAC name of methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride (CID 56602106) is methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride?
The canonical SMILES for methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride is COC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)NCC(=O)OC)NC(=O)CN.Cl.Cl.
What is the InChIKey of methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride?
The InChIKey is CEHRNBCMXFKHIO-BZDVOYDHSA-N. The full InChI is InChI=1S/C16H28N6O8S2.2ClH/c1-29-13(25)5-19-15(27)9(21-11(23)3-17)7-31-32-8-10(22-12(24)4-18)16(28)20-6-14(26)30-2;;/h9-10H,3-8,17-18H2,1-2H3,(H,19,27)(H,20,28)(H,21,23)(H,22,24);2*1H/t9-,10-;;/m0../s1.
What are the key properties of methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride?
methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride has a molecular weight of 569.49 g/mol, XLogP of -3.32, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride is sourced from PubChem (CID 56602106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).