N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide

C24H31N3O4 — CID 46892761

IUPACN-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide
SMILESCc1ccc(Nc2ccccc2C(=O)NC(CC(C)C)C(=O)N[C@H]2CCO[C@@H]2O)cc1
InChIInChI=1S/C24H31N3O4/c1-15(2)14-21(23(29)26-20-12-13-31-24(20)30)27-22(28)18-6-4-5-7-19(18)25-17-10-8-16(3)9-11-17/h4-11,15,20-21,24-25,30H,12-14H2,1-3H3,(H,26,29)(H,27,28)/t20-,21?,24-/m0/s1
InChIKeyOUMYOQHSAKIKHH-ARGHZKTBSA-N
MW425.53 g/mol
LogP3.11
Rot. Bonds8

About N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide

N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide (PubChem CID 46892761) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide.

Molecular Properties

Compound NameN-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide
PubChem CID46892761
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide
SMILESCc1ccc(Nc2ccccc2C(=O)NC(CC(C)C)C(=O)N[C@H]2CCO[C@@H]2O)cc1
InChIInChI=1S/C24H31N3O4/c1-15(2)14-21(23(29)26-20-12-13-31-24(20)30)27-22(28)18-6-4-5-7-19(18)25-17-10-8-16(3)9-11-17/h4-11,15,20-21,24-25,30H,12-14H2,1-3H3,(H,26,29)(H,27,28)/t20-,21?,24-/m0/s1
InChIKeyOUMYOQHSAKIKHH-ARGHZKTBSA-N
XLogP3.11
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 54417217
N-[1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 67698271
4-chloro-N-[1-[(2-hydroxyoxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 22444822
N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide
CID 23062313
N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
CID 46864660
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]pentanamide
CID 67699186
N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 24782625
2-methyl-N-[4-methyl-1-[(2-methylpiperidin-3-yl)amino]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 120577941
(2S)-2-(benzenesulfonamido)-N-[(3S)-2-hydroxyoxan-3-yl]-4-methylpentanamide
CID 139726517
2-anilino-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 42955770
cyclohexyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 22444801
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)benzamide
CID 46853789

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide?
The IUPAC name of N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide (CID 46892761) is N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide.
What is the SMILES notation for N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide?
The canonical SMILES for N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide is Cc1ccc(Nc2ccccc2C(=O)NC(CC(C)C)C(=O)N[C@H]2CCO[C@@H]2O)cc1.
What is the InChIKey of N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide?
The InChIKey is OUMYOQHSAKIKHH-ARGHZKTBSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-15(2)14-21(23(29)26-20-12-13-31-24(20)30)27-22(28)18-6-4-5-7-19(18)25-17-10-8-16(3)9-11-17/h4-11,15,20-21,24-25,30H,12-14H2,1-3H3,(H,26,29)(H,27,28)/t20-,21?,24-/m0/s1.
What are the key properties of N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide?
N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide has a molecular weight of 425.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide is sourced from PubChem (CID 46892761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).