carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate

C19H36N4O6 — CID 123513496

IUPACcarbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate
SMILESCC(C)C(NCCCCCCCNC(C(=O)OC(N)=O)C(C)C)C(=O)OC(N)=O
InChIInChI=1S/C19H36N4O6/c1-12(2)14(16(24)28-18(20)26)22-10-8-6-5-7-9-11-23-15(13(3)4)17(25)29-19(21)27/h12-15,22-23H,5-11H2,1-4H3,(H2,20,26)(H2,21,27)
InChIKeyYNWDSQAJBRFMDJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.41
Rot. Bonds14

About carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate

carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate (PubChem CID 123513496) has the molecular formula C19H36N4O6 and a molecular weight of 416.52 g/mol. Its IUPAC name is carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate.

Molecular Properties

Compound Namecarbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate
PubChem CID123513496
Molecular FormulaC19H36N4O6
Molecular Weight416.52 g/mol
Exact Mass416.26
IUPAC Namecarbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate
SMILESCC(C)C(NCCCCCCCNC(C(=O)OC(N)=O)C(C)C)C(=O)OC(N)=O
InChIInChI=1S/C19H36N4O6/c1-12(2)14(16(24)28-18(20)26)22-10-8-6-5-7-9-11-23-15(13(3)4)17(25)29-19(21)27/h12-15,22-23H,5-11H2,1-4H3,(H2,20,26)(H2,21,27)
InChIKeyYNWDSQAJBRFMDJ-UHFFFAOYSA-N
XLogP1.41
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
(2S)-3-methyl-2-(tetradecylamino)butanamide
CID 54544525
3-methyl-2-(pentylamino)butanamide
CID 103914102
2-(3-hydroxypropylamino)-3-methylbutanamide
CID 103914237
(2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide
CID 101373817
(2S)-2-(3-aminopropylamino)-3-methylbutanamide;hydrochloride
CID 171647987
2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide
CID 71117452
methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate
CID 163822357
methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
CID 79360906
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791
2-(hept-6-enylamino)-3-methylbutanoic acid
CID 74955502

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate?
The IUPAC name of carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate (CID 123513496) is carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate.
What is the SMILES notation for carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate?
The canonical SMILES for carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate is CC(C)C(NCCCCCCCNC(C(=O)OC(N)=O)C(C)C)C(=O)OC(N)=O.
What is the InChIKey of carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate?
The InChIKey is YNWDSQAJBRFMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-12(2)14(16(24)28-18(20)26)22-10-8-6-5-7-9-11-23-15(13(3)4)17(25)29-19(21)27/h12-15,22-23H,5-11H2,1-4H3,(H2,20,26)(H2,21,27).
What are the key properties of carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate?
carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate has a molecular weight of 416.52 g/mol, XLogP of 1.41, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate is sourced from PubChem (CID 123513496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).