(2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide

C19H35N5O5 — CID 91134427

IUPAC(2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide
SMILESCCCCC(=O)NCCCCO/N=C\CNC(=O)CC[C@H](NC(C)=O)C(=O)NC
InChIInChI=1S/C19H35N5O5/c1-4-5-8-17(26)21-11-6-7-14-29-23-13-12-22-18(27)10-9-16(19(28)20-3)24-15(2)25/h13,16H,4-12,14H2,1-3H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)/b23-13-/t16-/m0/s1
InChIKeyVZGJTIFONLDORJ-YOBACFSGSA-N
MW413.52 g/mol
LogP0.22
Rot. Bonds16

About (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide

(2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide (PubChem CID 91134427) has the molecular formula C19H35N5O5 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide
PubChem CID91134427
Molecular FormulaC19H35N5O5
Molecular Weight413.52 g/mol
Exact Mass413.26
IUPAC Name(2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide
SMILESCCCCC(=O)NCCCCO/N=C\CNC(=O)CC[C@H](NC(C)=O)C(=O)NC
InChIInChI=1S/C19H35N5O5/c1-4-5-8-17(26)21-11-6-7-14-29-23-13-12-22-18(27)10-9-16(19(28)20-3)24-15(2)25/h13,16H,4-12,14H2,1-3H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)/b23-13-/t16-/m0/s1
InChIKeyVZGJTIFONLDORJ-YOBACFSGSA-N
XLogP0.22
TPSA137.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate
CID 91485103
methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
CID 161373398
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide
CID 123564763
4-ethoxy-N-[4-[(E)-[2-(methylamino)-2-oxoethylidene]amino]oxybutyl]butanamide
CID 59766537
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate
CID 102426920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide?
The IUPAC name of (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide (CID 91134427) is (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide?
The canonical SMILES for (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide is CCCCC(=O)NCCCCO/N=C\CNC(=O)CC[C@H](NC(C)=O)C(=O)NC.
What is the InChIKey of (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide?
The InChIKey is VZGJTIFONLDORJ-YOBACFSGSA-N. The full InChI is InChI=1S/C19H35N5O5/c1-4-5-8-17(26)21-11-6-7-14-29-23-13-12-22-18(27)10-9-16(19(28)20-3)24-15(2)25/h13,16H,4-12,14H2,1-3H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)/b23-13-/t16-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide?
(2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide has a molecular weight of 413.52 g/mol, XLogP of 0.22, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide is sourced from PubChem (CID 91134427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).