N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane

C18H40N4O3 — CID 178057919

IUPACN-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
SMILESCC.CC.CCC(=O)C(CCCNC(N)=O)NC(=O)C(NC)C(C)C
InChIInChI=1S/C14H28N4O3.2C2H6/c1-5-11(19)10(7-6-8-17-14(15)21)18-13(20)12(16-4)9(2)3;2*1-2/h9-10,12,16H,5-8H2,1-4H3,(H,18,20)(H3,15,17,21);2*1-2H3
InChIKeyLOUYDYLERZVWGS-UHFFFAOYSA-N
MW360.54 g/mol
LogP2.20
Rot. Bonds10

About N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane

N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane (PubChem CID 178057919) has the molecular formula C18H40N4O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane.

Molecular Properties

Compound NameN-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
PubChem CID178057919
Molecular FormulaC18H40N4O3
Molecular Weight360.54 g/mol
Exact Mass360.31
IUPAC NameN-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
SMILESCC.CC.CCC(=O)C(CCCNC(N)=O)NC(=O)C(NC)C(C)C
InChIInChI=1S/C14H28N4O3.2C2H6/c1-5-11(19)10(7-6-8-17-14(15)21)18-13(20)12(16-4)9(2)3;2*1-2/h9-10,12,16H,5-8H2,1-4H3,(H,18,20)(H3,15,17,21);2*1-2H3
InChIKeyLOUYDYLERZVWGS-UHFFFAOYSA-N
XLogP2.20
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
CID 178154485
(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
CID 166767033
(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide
CID 174192697
N-[1-(carbamoylamino)-5-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 178033897
(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 126596000
2-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]ethyl 2,2-dimethylpropanoate;2-methylpropane
CID 142543353
N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 176533097
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657

Frequently Asked Questions

What is the IUPAC name of N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane?
The IUPAC name of N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane (CID 178057919) is N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane.
What is the SMILES notation for N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane?
The canonical SMILES for N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane is CC.CC.CCC(=O)C(CCCNC(N)=O)NC(=O)C(NC)C(C)C.
What is the InChIKey of N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane?
The InChIKey is LOUYDYLERZVWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3.2C2H6/c1-5-11(19)10(7-6-8-17-14(15)21)18-13(20)12(16-4)9(2)3;2*1-2/h9-10,12,16H,5-8H2,1-4H3,(H,18,20)(H3,15,17,21);2*1-2H3.
What are the key properties of N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane?
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane has a molecular weight of 360.54 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane is sourced from PubChem (CID 178057919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).