N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide

C24H34N4O3 — CID 10960899

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cn2)cc1
InChIInChI=1S/C24H34N4O3/c1-16(2)14-22(28-24(30)21-11-6-18(15-27-21)17(3)4)23(29)26-13-12-25-19-7-9-20(31-5)10-8-19/h6-11,15-17,22,25H,12-14H2,1-5H3,(H,26,29)(H,28,30)/t22-/m0/s1
InChIKeySEEUCPCGYOYCBH-QFIPXVFZSA-N
MW426.56 g/mol
LogP3.59
Rot. Bonds11

About N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide (PubChem CID 10960899) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide
PubChem CID10960899
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cn2)cc1
InChIInChI=1S/C24H34N4O3/c1-16(2)14-22(28-24(30)21-11-6-18(15-27-21)17(3)4)23(29)26-13-12-25-19-7-9-20(31-5)10-8-19/h6-11,15-17,22,25H,12-14H2,1-5H3,(H,26,29)(H,28,30)/t22-/m0/s1
InChIKeySEEUCPCGYOYCBH-QFIPXVFZSA-N
XLogP3.59
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide (CID 10960899) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cn2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide?
The InChIKey is SEEUCPCGYOYCBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-16(2)14-22(28-24(30)21-11-6-18(15-27-21)17(3)4)23(29)26-13-12-25-19-7-9-20(31-5)10-8-19/h6-11,15-17,22,25H,12-14H2,1-5H3,(H,26,29)(H,28,30)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-5-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 10960899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).