methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate

C18H33N3O5S2 — CID 144752158

IUPACmethyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate
SMILESCCNC(=O)CNC(=O)C(C)NC(=O)CCCSSC(C)(C)CCC(=O)OC
InChIInChI=1S/C18H33N3O5S2/c1-6-19-15(23)12-20-17(25)13(2)21-14(22)8-7-11-27-28-18(3,4)10-9-16(24)26-5/h13H,6-12H2,1-5H3,(H,19,23)(H,20,25)(H,21,22)
InChIKeyIVVYHFVWBCOSMD-UHFFFAOYSA-N
MW435.61 g/mol
LogP1.64
Rot. Bonds14

About methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate

methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate (PubChem CID 144752158) has the molecular formula C18H33N3O5S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate
PubChem CID144752158
Molecular FormulaC18H33N3O5S2
Molecular Weight435.61 g/mol
Exact Mass435.19
IUPAC Namemethyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate
SMILESCCNC(=O)CNC(=O)C(C)NC(=O)CCCSSC(C)(C)CCC(=O)OC
InChIInChI=1S/C18H33N3O5S2/c1-6-19-15(23)12-20-17(25)13(2)21-14(22)8-7-11-27-28-18(3,4)10-9-16(24)26-5/h13H,6-12H2,1-5H3,(H,19,23)(H,20,25)(H,21,22)
InChIKeyIVVYHFVWBCOSMD-UHFFFAOYSA-N
XLogP1.64
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate
CID 607811
methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate
CID 54222962
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]octanamide
CID 162387449
N-[2-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanyl-2-[[2-(propanoylamino)acetyl]amino]butanamide
CID 176574746
4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide
CID 118423529
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(propan-2-ylamino)butanamide
CID 60850068
7-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]heptanamide
CID 43579253
methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
CID 171838361
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
N-ethyl-N'-(3-oxobutan-2-yl)pentanediamide
CID 155261151
(2R)-N-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]-2-(propanoylamino)propanamide
CID 142118598
4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid
CID 144752145

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate?
The IUPAC name of methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate (CID 144752158) is methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate.
What is the SMILES notation for methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate?
The canonical SMILES for methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate is CCNC(=O)CNC(=O)C(C)NC(=O)CCCSSC(C)(C)CCC(=O)OC.
What is the InChIKey of methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate?
The InChIKey is IVVYHFVWBCOSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O5S2/c1-6-19-15(23)12-20-17(25)13(2)21-14(22)8-7-11-27-28-18(3,4)10-9-16(24)26-5/h13H,6-12H2,1-5H3,(H,19,23)(H,20,25)(H,21,22).
What are the key properties of methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate?
methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate has a molecular weight of 435.61 g/mol, XLogP of 1.64, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate is sourced from PubChem (CID 144752158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).