N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide

C21H30F2N2O3 — CID 143045085

IUPACN-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@]1([C@@H](O)CC(C)NC(=O)CCC(C)C)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C21H30F2N2O3/c1-12(2)5-6-20(28)24-13(3)7-19(27)21(25-14(4)26)11-18(21)15-8-16(22)10-17(23)9-15/h8-10,12-13,18-19,27H,5-7,11H2,1-4H3,(H,24,28)(H,25,26)/t13?,18?,19-,21-/m0/s1
InChIKeyMRKQNUHSOASQKQ-YPJSPQMASA-N
MW396.48 g/mol
LogP3.02
Rot. Bonds9

About N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide

N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide (PubChem CID 143045085) has the molecular formula C21H30F2N2O3 and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide
PubChem CID143045085
Molecular FormulaC21H30F2N2O3
Molecular Weight396.48 g/mol
Exact Mass396.22
IUPAC NameN-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@]1([C@@H](O)CC(C)NC(=O)CCC(C)C)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C21H30F2N2O3/c1-12(2)5-6-20(28)24-13(3)7-19(27)21(25-14(4)26)11-18(21)15-8-16(22)10-17(23)9-15/h8-10,12-13,18-19,27H,5-7,11H2,1-4H3,(H,24,28)(H,25,26)/t13?,18?,19-,21-/m0/s1
InChIKeyMRKQNUHSOASQKQ-YPJSPQMASA-N
XLogP3.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
CID 11749437
N-[4-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylbutyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 69399079
4-hydroxy-N-(4-methylpentan-2-yl)pentanamide
CID 79204272
3,5-difluoro-N-[(2R,4R)-4-hydroxypentan-2-yl]benzamide
CID 97350116
(2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide
CID 118784612
1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
N-(4-aminobutan-2-yl)-4-methylpentanamide
CID 62092208
N-[1-(3,5-difluorophenyl)propan-2-yl]propanamide
CID 145176133
N-[1-(3,5-difluorophenyl)ethyl]pentanamide
CID 141128991
3-[1-(3,5-difluorophenyl)ethylamino]-N-propan-2-ylpropanamide
CID 112700113
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide
CID 11153749

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide?
The IUPAC name of N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide (CID 143045085) is N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide is CC(=O)N[C@@]1([C@@H](O)CC(C)NC(=O)CCC(C)C)CC1c1cc(F)cc(F)c1.
What is the InChIKey of N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide?
The InChIKey is MRKQNUHSOASQKQ-YPJSPQMASA-N. The full InChI is InChI=1S/C21H30F2N2O3/c1-12(2)5-6-20(28)24-13(3)7-19(27)21(25-14(4)26)11-18(21)15-8-16(22)10-17(23)9-15/h8-10,12-13,18-19,27H,5-7,11H2,1-4H3,(H,24,28)(H,25,26)/t13?,18?,19-,21-/m0/s1.
What are the key properties of N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide?
N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide has a molecular weight of 396.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 143045085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).