N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C25H35N5O4 — CID 40624527

IUPACN'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@@H](C(=O)NC2CCCC2)c2cccnc2)no1
InChIInChI=1S/C25H35N5O4/c1-17(2)12-14-30(23(32)11-10-22(31)28-21-15-18(3)34-29-21)24(19-7-6-13-26-16-19)25(33)27-20-8-4-5-9-20/h6-7,13,15-17,20,24H,4-5,8-12,14H2,1-3H3,(H,27,33)(H,28,29,31)/t24-/m1/s1
InChIKeyHSJZTHPOETYPFE-XMMPIXPASA-N
MW469.59 g/mol
LogP3.77
Rot. Bonds11

About N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 40624527) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID40624527
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC NameN'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@@H](C(=O)NC2CCCC2)c2cccnc2)no1
InChIInChI=1S/C25H35N5O4/c1-17(2)12-14-30(23(32)11-10-22(31)28-21-15-18(3)34-29-21)24(19-7-6-13-26-16-19)25(33)27-20-8-4-5-9-20/h6-7,13,15-17,20,24H,4-5,8-12,14H2,1-3H3,(H,27,33)(H,28,29,31)/t24-/m1/s1
InChIKeyHSJZTHPOETYPFE-XMMPIXPASA-N
XLogP3.77
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210776
N'-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3863561
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-butyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pentanamide
CID 163155340
N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-N'-(3-methylbutyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
CID 3212289
N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
CID 7420004
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'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 3862951
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)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 650001
N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 7219521

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 40624527) is N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@@H](C(=O)NC2CCCC2)c2cccnc2)no1.
What is the InChIKey of N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is HSJZTHPOETYPFE-XMMPIXPASA-N. The full InChI is InChI=1S/C25H35N5O4/c1-17(2)12-14-30(23(32)11-10-22(31)28-21-15-18(3)34-29-21)24(19-7-6-13-26-16-19)25(33)27-20-8-4-5-9-20/h6-7,13,15-17,20,24H,4-5,8-12,14H2,1-3H3,(H,27,33)(H,28,29,31)/t24-/m1/s1.
What are the key properties of N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 469.59 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 40624527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).