N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide

C20H38N4O3S2 — CID 138630517

IUPACN-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide
SMILESCC(C)CC(NC1CSSC1C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/C20H38N4O3S2/c1-12(2)10-15(23-16-11-28-29-13(16)3)18(26)24-14(17(25)20(4,5)6)8-7-9-22-19(21)27/h12-16,23H,7-11H2,1-6H3,(H,24,26)(H3,21,22,27)
InChIKeyDKXBRLGUEBOUDB-UHFFFAOYSA-N
MW446.68 g/mol
LogP2.69
Rot. Bonds11

About N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide

N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide (PubChem CID 138630517) has the molecular formula C20H38N4O3S2 and a molecular weight of 446.68 g/mol. Its IUPAC name is N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide.

Molecular Properties

Compound NameN-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide
PubChem CID138630517
Molecular FormulaC20H38N4O3S2
Molecular Weight446.68 g/mol
Exact Mass446.24
IUPAC NameN-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide
SMILESCC(C)CC(NC1CSSC1C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/C20H38N4O3S2/c1-12(2)10-15(23-16-11-28-29-13(16)3)18(26)24-14(17(25)20(4,5)6)8-7-9-22-19(21)27/h12-16,23H,7-11H2,1-6H3,(H,24,26)(H3,21,22,27)
InChIKeyDKXBRLGUEBOUDB-UHFFFAOYSA-N
XLogP2.69
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea;N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-(2-methylpropyl)pentanamide
CID 162002055
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 87281357
N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide
CID 129103746
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
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
[7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea
CID 158193813
(2R)-N-[(2S)-5-(carbamoylamino)-1-cyclohexyl-1-oxopentan-2-yl]-2-cycloheptylpropanamide
CID 149380536
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
[(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(cyclopropanecarbonylamino)-5-oxopentyl]carbamic acid
CID 138591536
N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide
CID 166964106
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130266917

Frequently Asked Questions

What is the IUPAC name of N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide?
The IUPAC name of N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide (CID 138630517) is N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide.
What is the SMILES notation for N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide?
The canonical SMILES for N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide is CC(C)CC(NC1CSSC1C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.
What is the InChIKey of N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide?
The InChIKey is DKXBRLGUEBOUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3S2/c1-12(2)10-15(23-16-11-28-29-13(16)3)18(26)24-14(17(25)20(4,5)6)8-7-9-22-19(21)27/h12-16,23H,7-11H2,1-6H3,(H,24,26)(H3,21,22,27).
What are the key properties of N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide?
N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide has a molecular weight of 446.68 g/mol, XLogP of 2.69, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide is sourced from PubChem (CID 138630517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).