methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate

C16H30N6O5S — CID 156597216

IUPACmethyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](CCCCN=C(N)N)NC(=O)CCSCNC(C)=O
InChIInChI=1S/C16H30N6O5S/c1-11(23)21-10-28-8-6-13(24)22-12(5-3-4-7-19-16(17)18)15(26)20-9-14(25)27-2/h12H,3-10H2,1-2H3,(H,20,26)(H,21,23)(H,22,24)(H4,17,18,19)/t12-/m1/s1
InChIKeyTWXDYFROPAFQCR-GFCCVEGCSA-N
MW418.52 g/mol
LogP-1.58
Rot. Bonds14

About methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate

methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate (PubChem CID 156597216) has the molecular formula C16H30N6O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate
PubChem CID156597216
Molecular FormulaC16H30N6O5S
Molecular Weight418.52 g/mol
Exact Mass418.20
IUPAC Namemethyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](CCCCN=C(N)N)NC(=O)CCSCNC(C)=O
InChIInChI=1S/C16H30N6O5S/c1-11(23)21-10-28-8-6-13(24)22-12(5-3-4-7-19-16(17)18)15(26)20-9-14(25)27-2/h12H,3-10H2,1-2H3,(H,20,26)(H,21,23)(H,22,24)(H4,17,18,19)/t12-/m1/s1
InChIKeyTWXDYFROPAFQCR-GFCCVEGCSA-N
XLogP-1.58
TPSA178.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene
CID 142199976
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(diaminomethylideneamino)-N-(2-oxopropyl)hexanamide
CID 154935462
2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
CID 134188384
(3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 10557013
N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
CID 127263390
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 19347851
(2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 59958587
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
(2S)-2-acetamido-N-[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 101486041

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate (CID 156597216) is methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](CCCCN=C(N)N)NC(=O)CCSCNC(C)=O.
What is the InChIKey of methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate?
The InChIKey is TWXDYFROPAFQCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H30N6O5S/c1-11(23)21-10-28-8-6-13(24)22-12(5-3-4-7-19-16(17)18)15(26)20-9-14(25)27-2/h12H,3-10H2,1-2H3,(H,20,26)(H,21,23)(H,22,24)(H4,17,18,19)/t12-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate?
methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate has a molecular weight of 418.52 g/mol, XLogP of -1.58, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate is sourced from PubChem (CID 156597216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).