(2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide

C11H22N6O3 — CID 123203466

IUPAC(2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide
SMILESNCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC=O
InChIInChI=1S/C11H22N6O3/c12-4-3-9(19)17-8(10(20)15-6-7-18)2-1-5-16-11(13)14/h7-8H,1-6,12H2,(H,15,20)(H,17,19)(H4,13,14,16)/t8-/m0/s1
InChIKeyAEKJMOHSSGXWKQ-QMMMGPOBSA-N
MW286.34 g/mol
LogP-2.81
Rot. Bonds10

About (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide

(2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide (PubChem CID 123203466) has the molecular formula C11H22N6O3 and a molecular weight of 286.34 g/mol. Its IUPAC name is (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide
PubChem CID123203466
Molecular FormulaC11H22N6O3
Molecular Weight286.34 g/mol
Exact Mass286.18
IUPAC Name(2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide
SMILESNCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC=O
InChIInChI=1S/C11H22N6O3/c12-4-3-9(19)17-8(10(20)15-6-7-18)2-1-5-16-11(13)14/h7-8H,1-6,12H2,(H,15,20)(H,17,19)(H4,13,14,16)/t8-/m0/s1
InChIKeyAEKJMOHSSGXWKQ-QMMMGPOBSA-N
XLogP-2.81
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-2.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide
CID 127021028
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872
(2S)-2-[5-[[(2S)-6-amino-2-[5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]pentanoylamino]hexanoyl]amino]pentanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 16748482
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide?
The IUPAC name of (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide (CID 123203466) is (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide.
What is the SMILES notation for (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide?
The canonical SMILES for (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide is NCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC=O.
What is the InChIKey of (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide?
The InChIKey is AEKJMOHSSGXWKQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H22N6O3/c12-4-3-9(19)17-8(10(20)15-6-7-18)2-1-5-16-11(13)14/h7-8H,1-6,12H2,(H,15,20)(H,17,19)(H4,13,14,16)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide?
(2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide has a molecular weight of 286.34 g/mol, XLogP of -2.81, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropanoylamino)-5-(diaminomethylideneamino)-N-(2-oxoethyl)pentanamide is sourced from PubChem (CID 123203466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).