N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide

C22H28N4O4 — CID 7420004

IUPACN'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)no1
InChIInChI=1S/C22H28N4O4/c1-15-14-19(25-30-15)24-20(27)12-13-21(28)26(18-10-4-3-5-11-18)16(2)22(29)23-17-8-6-7-9-17/h3-5,10-11,14,16-17H,6-9,12-13H2,1-2H3,(H,23,29)(H,24,25,27)/t16-/m0/s1
InChIKeyLLBFOAQKHRIDLS-INIZCTEOSA-N
MW412.49 g/mol
LogP3.18
Rot. Bonds8

About N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide

N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide (PubChem CID 7420004) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
PubChem CID7420004
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)no1
InChIInChI=1S/C22H28N4O4/c1-15-14-19(25-30-15)24-20(27)12-13-21(28)26(18-10-4-3-5-11-18)16(2)22(29)23-17-8-6-7-9-17/h3-5,10-11,14,16-17H,6-9,12-13H2,1-2H3,(H,23,29)(H,24,25,27)/t16-/m0/s1
InChIKeyLLBFOAQKHRIDLS-INIZCTEOSA-N
XLogP3.18
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 3862951
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210776
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
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 650001
ethyl 2-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]acetate
CID 3210715
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'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide
CID 3210845
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'-[1-(cyclopentylcarbamoyl)cyclohexyl]-N'-cyclopropyl-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 1083884
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 649184

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
The IUPAC name of N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide (CID 7420004) is N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide.
What is the SMILES notation for N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
The canonical SMILES for N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide is Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)no1.
What is the InChIKey of N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
The InChIKey is LLBFOAQKHRIDLS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15-14-19(25-30-15)24-20(27)12-13-21(28)26(18-10-4-3-5-11-18)16(2)22(29)23-17-8-6-7-9-17/h3-5,10-11,14,16-17H,6-9,12-13H2,1-2H3,(H,23,29)(H,24,25,27)/t16-/m0/s1.
What are the key properties of N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide has a molecular weight of 412.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide is sourced from PubChem (CID 7420004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).