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

C18H38N4O3 — CID 178154485

IUPACN-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
SMILESCC.CCC(=O)C(CCCNC(N)=O)NC(=O)C(NC(C)C)C(C)C
InChIInChI=1S/C16H32N4O3.C2H6/c1-6-13(21)12(8-7-9-18-16(17)23)20-15(22)14(10(2)3)19-11(4)5;1-2/h10-12,14,19H,6-9H2,1-5H3,(H,20,22)(H3,17,18,23);1-2H3
InChIKeyFGUBVRSYAHGKPO-UHFFFAOYSA-N
MW358.53 g/mol
LogP1.95
Rot. Bonds11

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

N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane (PubChem CID 178154485) has the molecular formula C18H38N4O3 and a molecular weight of 358.53 g/mol. Its IUPAC name is N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane.

Molecular Properties

Compound NameN-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
PubChem CID178154485
Molecular FormulaC18H38N4O3
Molecular Weight358.53 g/mol
Exact Mass358.29
IUPAC NameN-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
SMILESCC.CCC(=O)C(CCCNC(N)=O)NC(=O)C(NC(C)C)C(C)C
InChIInChI=1S/C16H32N4O3.C2H6/c1-6-13(21)12(8-7-9-18-16(17)23)20-15(22)14(10(2)3)19-11(4)5;1-2/h10-12,14,19H,6-9H2,1-5H3,(H,20,22)(H3,17,18,23);1-2H3
InChIKeyFGUBVRSYAHGKPO-UHFFFAOYSA-N
XLogP1.95
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.95
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-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 178033897
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide
CID 174192697
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082
(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
CID 166767033
5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
CID 146434367
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614

Frequently Asked Questions

What is the IUPAC name of N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane?
The IUPAC name of N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane (CID 178154485) is N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane.
What is the SMILES notation for N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane?
The canonical SMILES for N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane is CC.CCC(=O)C(CCCNC(N)=O)NC(=O)C(NC(C)C)C(C)C.
What is the InChIKey of N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane?
The InChIKey is FGUBVRSYAHGKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3.C2H6/c1-6-13(21)12(8-7-9-18-16(17)23)20-15(22)14(10(2)3)19-11(4)5;1-2/h10-12,14,19H,6-9H2,1-5H3,(H,20,22)(H3,17,18,23);1-2H3.
What are the key properties of N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane?
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane has a molecular weight of 358.53 g/mol, XLogP of 1.95, 11 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-(propan-2-ylamino)butanamide;ethane is sourced from PubChem (CID 178154485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).