N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide

C27H36N4O5 — CID 40624751

IUPACN'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)no1
InChIInChI=1S/C27H36N4O5/c1-18-8-3-6-12-22(18)26(27(34)28-20-9-4-5-10-20)31(17-21-11-7-15-35-21)25(33)14-13-24(32)29-23-16-19(2)36-30-23/h3,6,8,12,16,20-21,26H,4-5,7,9-11,13-15,17H2,1-2H3,(H,28,34)(H,29,30,32)/t21-,26-/m0/s1
InChIKeyGFXKKWQHLPQEGJ-LVXARBLLSA-N
MW496.61 g/mol
LogP3.82
Rot. Bonds10

About N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide

N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide (PubChem CID 40624751) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide
PubChem CID40624751
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC NameN'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)no1
InChIInChI=1S/C27H36N4O5/c1-18-8-3-6-12-22(18)26(27(34)28-20-9-4-5-10-20)31(17-21-11-7-15-35-21)25(33)14-13-24(32)29-23-16-19(2)36-30-23/h3,6,8,12,16,20-21,26H,4-5,7,9-11,13-15,17H2,1-2H3,(H,28,34)(H,29,30,32)/t21-,26-/m0/s1
InChIKeyGFXKKWQHLPQEGJ-LVXARBLLSA-N
XLogP3.82
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide with MolForge

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Related Compounds

ethyl 2-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]acetate
CID 3210715
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809846
N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 3862951
N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
CID 7420004
N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 40624527
N'-butyl-N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210748
N'-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3863561
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
(E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
CID 40784021
N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide
CID 40783880
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-2-ylpentanediamide
CID 98101929
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
CID 40901671

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide?
The IUPAC name of 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) is N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide.
What is the SMILES notation for N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide?
The canonical SMILES for N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide is Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)no1.
What is the InChIKey of N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide?
The InChIKey is GFXKKWQHLPQEGJ-LVXARBLLSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-18-8-3-6-12-22(18)26(27(34)28-20-9-4-5-10-20)31(17-21-11-7-15-35-21)25(33)14-13-24(32)29-23-16-19(2)36-30-23/h3,6,8,12,16,20-21,26H,4-5,7,9-11,13-15,17H2,1-2H3,(H,28,34)(H,29,30,32)/t21-,26-/m0/s1.
What are the key properties of N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide?
N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide has a molecular weight of 496.61 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide is sourced from PubChem (CID 40624751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).