N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide

C25H50N4O3 — CID 129103746

IUPACN-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide
SMILESCCCCCCCC(C)(C)NC(C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C25H50N4O3/c1-9-10-11-12-13-16-25(7,8)29-20(18(2)3)22(31)28-19(21(30)24(4,5)6)15-14-17-27-23(26)32/h18-20,29H,9-17H2,1-8H3,(H,28,31)(H3,26,27,32)
InChIKeyMHUXIYTWROOIPP-UHFFFAOYSA-N
MW454.70 g/mol
LogP4.29
Rot. Bonds16

About N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide

N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide (PubChem CID 129103746) has the molecular formula C25H50N4O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide
PubChem CID129103746
Molecular FormulaC25H50N4O3
Molecular Weight454.70 g/mol
Exact Mass454.39
IUPAC NameN-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide
SMILESCCCCCCCC(C)(C)NC(C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C25H50N4O3/c1-9-10-11-12-13-16-25(7,8)29-20(18(2)3)22(31)28-19(21(30)24(4,5)6)15-14-17-27-23(26)32/h18-20,29H,9-17H2,1-8H3,(H,28,31)(H3,26,27,32)
InChIKeyMHUXIYTWROOIPP-UHFFFAOYSA-N
XLogP4.29
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.70
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide with MolForge

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Related Compounds

(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153
6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 153350043
tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
CID 129302870
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167238
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
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-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide
CID 145357013
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
CID 178154485
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314

Frequently Asked Questions

What is the IUPAC name of N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide?
The IUPAC name of N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide (CID 129103746) is N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide.
What is the SMILES notation for N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide?
The canonical SMILES for N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide is CCCCCCCC(C)(C)NC(C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C)C(C)C.
What is the InChIKey of N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide?
The InChIKey is MHUXIYTWROOIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N4O3/c1-9-10-11-12-13-16-25(7,8)29-20(18(2)3)22(31)28-19(21(30)24(4,5)6)15-14-17-27-23(26)32/h18-20,29H,9-17H2,1-8H3,(H,28,31)(H3,26,27,32).
What are the key properties of N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide?
N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide has a molecular weight of 454.70 g/mol, XLogP of 4.29, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide is sourced from PubChem (CID 129103746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).