(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide

C11H23N5O2 — CID 170521872

IUPAC(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
SMILESCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC
InChIInChI=1S/C11H23N5O2/c1-3-9(17)16-8(10(18)14-4-2)6-5-7-15-11(12)13/h8H,3-7H2,1-2H3,(H,14,18)(H,16,17)(H4,12,13,15)/t8-/m0/s1
InChIKeyOFOSLYRRHRXJIL-QMMMGPOBSA-N
MW257.34 g/mol
LogP-0.93
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide

(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide (PubChem CID 170521872) has the molecular formula C11H23N5O2 and a molecular weight of 257.34 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
PubChem CID170521872
Molecular FormulaC11H23N5O2
Molecular Weight257.34 g/mol
Exact Mass257.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
SMILESCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC
InChIInChI=1S/C11H23N5O2/c1-3-9(17)16-8(10(18)14-4-2)6-5-7-15-11(12)13/h8H,3-7H2,1-2H3,(H,14,18)(H,16,17)(H4,12,13,15)/t8-/m0/s1
InChIKeyOFOSLYRRHRXJIL-QMMMGPOBSA-N
XLogP-0.93
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
CID 127263390
5-(diaminomethylideneamino)-2-(ethylamino)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 177369506
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
(2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide
CID 10155227
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-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774
(2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
CID 10217937
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide (CID 170521872) is (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide is CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide?
The InChIKey is OFOSLYRRHRXJIL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H23N5O2/c1-3-9(17)16-8(10(18)14-4-2)6-5-7-15-11(12)13/h8H,3-7H2,1-2H3,(H,14,18)(H,16,17)(H4,12,13,15)/t8-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide?
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide has a molecular weight of 257.34 g/mol, XLogP of -0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide is sourced from PubChem (CID 170521872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).