N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide

C20H32N4O5 — CID 7219521

IUPACN'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CCC(C)C)CC(=O)NC[C@@H]2CCCO2)no1
InChIInChI=1S/C20H32N4O5/c1-14(2)8-9-24(13-19(26)21-12-16-5-4-10-28-16)20(27)7-6-18(25)22-17-11-15(3)29-23-17/h11,14,16H,4-10,12-13H2,1-3H3,(H,21,26)(H,22,23,25)/t16-/m0/s1
InChIKeyZBBMXQUZNXUORX-INIZCTEOSA-N
MW408.50 g/mol
LogP1.87
Rot. Bonds11

About N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide

N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide (PubChem CID 7219521) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide.

Molecular Properties

Compound NameN'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
PubChem CID7219521
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC NameN'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CCC(C)C)CC(=O)NC[C@@H]2CCCO2)no1
InChIInChI=1S/C20H32N4O5/c1-14(2)8-9-24(13-19(26)21-12-16-5-4-10-28-16)20(27)7-6-18(25)22-17-11-15(3)29-23-17/h11,14,16H,4-10,12-13H2,1-3H3,(H,21,26)(H,22,23,25)/t16-/m0/s1
InChIKeyZBBMXQUZNXUORX-INIZCTEOSA-N
XLogP1.87
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2R)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 7397522
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210776
N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 3210829
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
CID 3210834
N'-(5-methyl-1,2-oxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41452901
2-chloro-N-(3-methylbutyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 4167041
2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(oxolan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109083250
5-methyl-N-[(2R)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2-oxazole-3-carboxamide
CID 97478228
4-fluoro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3660092
N'-[[(2S)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 7224314
N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 93488921
N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide
CID 40624751

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide?
The IUPAC name of N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide (CID 7219521) is N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide.
What is the SMILES notation for N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide?
The canonical SMILES for N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide is Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)CC(=O)NC[C@@H]2CCCO2)no1.
What is the InChIKey of N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide?
The InChIKey is ZBBMXQUZNXUORX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-14(2)8-9-24(13-19(26)21-12-16-5-4-10-28-16)20(27)7-6-18(25)22-17-11-15(3)29-23-17/h11,14,16H,4-10,12-13H2,1-3H3,(H,21,26)(H,22,23,25)/t16-/m0/s1.
What are the key properties of N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide?
N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide has a molecular weight of 408.50 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide is sourced from PubChem (CID 7219521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).