3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C25H49N5O4 — CID 87730101

IUPAC3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCC(=O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C25H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(31)29-20-18-23(32)34-24(33)21(26)16-15-19-30-25(27)28/h21H,2-20,26H2,1H3,(H,29,31)(H4,27,28,30)/t21-/m0/s1
InChIKeyNYUPMRTTXJJAEQ-NRFANRHFSA-N
MW483.70 g/mol
LogP3.42
Rot. Bonds22

About 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 87730101) has the molecular formula C25H49N5O4 and a molecular weight of 483.70 g/mol. Its IUPAC name is 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID87730101
Molecular FormulaC25H49N5O4
Molecular Weight483.70 g/mol
Exact Mass483.38
IUPAC Name3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCC(=O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C25H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(31)29-20-18-23(32)34-24(33)21(26)16-15-19-30-25(27)28/h21H,2-20,26H2,1H3,(H,29,31)(H4,27,28,30)/t21-/m0/s1
InChIKeyNYUPMRTTXJJAEQ-NRFANRHFSA-N
XLogP3.42
TPSA162.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate
CID 57060583
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid
CID 87730100
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide
CID 139764090
N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide
CID 11316991
N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide
CID 25198273
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride
CID 173028018
N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate
CID 174846604
N-[6-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]tetradecanamide
CID 11283359
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]nonanamide
CID 11266997
(2S)-2-amino-5-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-5-oxopentanoic acid
CID 57044405
[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate
CID 101365743

Frequently Asked Questions

What is the IUPAC name of 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 87730101) is 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is CCCCCCCCCCCCCCCC(=O)NCCC(=O)OC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is NYUPMRTTXJJAEQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(31)29-20-18-23(32)34-24(33)21(26)16-15-19-30-25(27)28/h21H,2-20,26H2,1H3,(H,29,31)(H4,27,28,30)/t21-/m0/s1.
What are the key properties of 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 483.70 g/mol, XLogP of 3.42, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 87730101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).