2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide

C28H53N3O4 — CID 170406348

IUPAC2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide
SMILESCC(C)C(=O)CCCCCNC(=O)C(CCC(=O)NCCCCCC(=O)C(C)(C)C)NC(C)(C)C
InChIInChI=1S/C28H53N3O4/c1-21(2)23(32)15-11-9-14-20-30-26(35)22(31-28(6,7)8)17-18-25(34)29-19-13-10-12-16-24(33)27(3,4)5/h21-22,31H,9-20H2,1-8H3,(H,29,34)(H,30,35)
InChIKeyDZHTUJWFLUMBAH-UHFFFAOYSA-N
MW495.75 g/mol
LogP4.72
Rot. Bonds18

About 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide

2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide (PubChem CID 170406348) has the molecular formula C28H53N3O4 and a molecular weight of 495.75 g/mol. Its IUPAC name is 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide.

Molecular Properties

Compound Name2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide
PubChem CID170406348
Molecular FormulaC28H53N3O4
Molecular Weight495.75 g/mol
Exact Mass495.40
IUPAC Name2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide
SMILESCC(C)C(=O)CCCCCNC(=O)C(CCC(=O)NCCCCCC(=O)C(C)(C)C)NC(C)(C)C
InChIInChI=1S/C28H53N3O4/c1-21(2)23(32)15-11-9-14-20-30-26(35)22(31-28(6,7)8)17-18-25(34)29-19-13-10-12-16-24(33)27(3,4)5/h21-22,31H,9-20H2,1-8H3,(H,29,34)(H,30,35)
InChIKeyDZHTUJWFLUMBAH-UHFFFAOYSA-N
XLogP4.72
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.75
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-N-[7-[(7-methyl-6-oxooctanoyl)amino]heptyl]-6-oxooctanamide
CID 170246304
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695
7-methyl-N-[6-[(7-methyl-6-oxooctanoyl)amino]hexyl]-6-oxooctanamide;molecular hydrogen
CID 145408102
2-methyl-N-(9-methyl-8-oxodecyl)propanamide
CID 167573684
7-methyl-6-oxo-N-(6-oxoheptyl)octanamide
CID 138632671
N-hexyl-7-methyl-6-oxooctanamide
CID 145408132
N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
CID 88594378
N-(7-methyl-6-oxooctyl)-6-oxoheptanamide
CID 129055878
8-methyl-7-oxo-N-[5-(propan-2-ylamino)pentyl]nonanamide
CID 178094356
S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate
CID 137425861
N'-(3-methyl-2-oxobutyl)-N-(5-methyl-4-oxohexyl)dodecanediamide
CID 167608472
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide?
The IUPAC name of 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide (CID 170406348) is 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide.
What is the SMILES notation for 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide?
The canonical SMILES for 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide is CC(C)C(=O)CCCCCNC(=O)C(CCC(=O)NCCCCCC(=O)C(C)(C)C)NC(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide?
The InChIKey is DZHTUJWFLUMBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3O4/c1-21(2)23(32)15-11-9-14-20-30-26(35)22(31-28(6,7)8)17-18-25(34)29-19-13-10-12-16-24(33)27(3,4)5/h21-22,31H,9-20H2,1-8H3,(H,29,34)(H,30,35).
What are the key properties of 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide?
2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide has a molecular weight of 495.75 g/mol, XLogP of 4.72, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide is sourced from PubChem (CID 170406348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).