(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride

C37H77ClN6O2 — CID 135364251

IUPAC(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(C(N)=O)[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H76N6O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-33-43(37(40)45)34(30-29-32-42-36(38)39)35(44)41-31-27-25-23-21-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H2,40,45)(H,41,44)(H4,38,39,42);1H/t34-;/m0./s1
InChIKeyJIZHMNPSAZTSPD-GXUZKUJRSA-N
MW673.52 g/mol
LogP9.51
Rot. Bonds34

About (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride

(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride (PubChem CID 135364251) has the molecular formula C37H77ClN6O2 and a molecular weight of 673.52 g/mol. Its IUPAC name is (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
PubChem CID135364251
Molecular FormulaC37H77ClN6O2
Molecular Weight673.52 g/mol
Exact Mass672.58
IUPAC Name(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(C(N)=O)[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H76N6O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-33-43(37(40)45)34(30-29-32-42-36(38)39)35(44)41-31-27-25-23-21-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H2,40,45)(H,41,44)(H4,38,39,42);1H/t34-;/m0./s1
InChIKeyJIZHMNPSAZTSPD-GXUZKUJRSA-N
XLogP9.51
TPSA139.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.52
LogP ≤ 59.51
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

(2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide
CID 135363791
(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
CID 135364136
5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
CID 135364199
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide
CID 135364085
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774
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
hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride
CID 158737975
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride (CID 135364251) is (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride is CCCCCCCCCCCCCCCCCCN(C(N)=O)[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl.
What is the InChIKey of (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride?
The InChIKey is JIZHMNPSAZTSPD-GXUZKUJRSA-N. The full InChI is InChI=1S/C37H76N6O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-33-43(37(40)45)34(30-29-32-42-36(38)39)35(44)41-31-27-25-23-21-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H2,40,45)(H,41,44)(H4,38,39,42);1H/t34-;/m0./s1.
What are the key properties of (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride?
(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride has a molecular weight of 673.52 g/mol, XLogP of 9.51, 34 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride is sourced from PubChem (CID 135364251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).