N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C26H36N4O4 — CID 40901718

IUPACN'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C26H36N4O4/c1-6-26(3,4)29-25(33)24(20-12-10-19(2)11-13-20)30(17-18-34-5)23(32)15-14-22(31)28-21-9-7-8-16-27-21/h7-13,16,24H,6,14-15,17-18H2,1-5H3,(H,29,33)(H,27,28,31)/t24-/m1/s1
InChIKeyDDUWHMVFYJUSAB-XMMPIXPASA-N
MW468.60 g/mol
LogP3.63
Rot. Bonds12

About N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 40901718) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID40901718
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC NameN'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C26H36N4O4/c1-6-26(3,4)29-25(33)24(20-12-10-19(2)11-13-20)30(17-18-34-5)23(32)15-14-22(31)28-21-9-7-8-16-27-21/h7-13,16,24H,6,14-15,17-18H2,1-5H3,(H,29,33)(H,27,28,31)/t24-/m1/s1
InChIKeyDDUWHMVFYJUSAB-XMMPIXPASA-N
XLogP3.63
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 40901718) is N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is DDUWHMVFYJUSAB-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36N4O4/c1-6-26(3,4)29-25(33)24(20-12-10-19(2)11-13-20)30(17-18-34-5)23(32)15-14-22(31)28-21-9-7-8-16-27-21/h7-13,16,24H,6,14-15,17-18H2,1-5H3,(H,29,33)(H,27,28,31)/t24-/m1/s1.
What are the key properties of N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 468.60 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 40901718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).