acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide

C28H34ClF3N2O7S — CID 142016563

IUPACacetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide
SMILESCC(=O)O.COc1ccc(OC(F)F)c(CC(=O)NC(C(=O)N[C@@H](C)C(=O)CSCc2c(F)cccc2Cl)C(C)C)c1
InChIInChI=1S/C26H30ClF3N2O5S.C2H4O2/c1-14(2)24(32-23(34)11-16-10-17(36-4)8-9-22(16)37-26(29)30)25(35)31-15(3)21(33)13-38-12-18-19(27)6-5-7-20(18)28;1-2(3)4/h5-10,14-15,24,26H,11-13H2,1-4H3,(H,31,35)(H,32,34);1H3,(H,3,4)/t15-,24?;/m0./s1
InChIKeyNZSCPUWNOBHUOG-CVEPATRVSA-N
MW635.10 g/mol
LogP4.87
Rot. Bonds14

About acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide

acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide (PubChem CID 142016563) has the molecular formula C28H34ClF3N2O7S and a molecular weight of 635.10 g/mol. Its IUPAC name is acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Nameacetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide
PubChem CID142016563
Molecular FormulaC28H34ClF3N2O7S
Molecular Weight635.10 g/mol
Exact Mass634.17
IUPAC Nameacetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide
SMILESCC(=O)O.COc1ccc(OC(F)F)c(CC(=O)NC(C(=O)N[C@@H](C)C(=O)CSCc2c(F)cccc2Cl)C(C)C)c1
InChIInChI=1S/C26H30ClF3N2O5S.C2H4O2/c1-14(2)24(32-23(34)11-16-10-17(36-4)8-9-22(16)37-26(29)30)25(35)31-15(3)21(33)13-38-12-18-19(27)6-5-7-20(18)28;1-2(3)4/h5-10,14-15,24,26H,11-13H2,1-4H3,(H,31,35)(H,32,34);1H3,(H,3,4)/t15-,24?;/m0./s1
InChIKeyNZSCPUWNOBHUOG-CVEPATRVSA-N
XLogP4.87
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.10
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide with MolForge

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954256
(3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 143058118
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 59954194
(4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid
CID 142016610
5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954180
(3S)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-methylpropylsulfanyl)-4-oxopentanoic acid
CID 10074552
5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2243188
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954114
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100743788
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid
CID 59954279
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 30398881

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide?
The IUPAC name of acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide (CID 142016563) is acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide?
The canonical SMILES for acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide is CC(=O)O.COc1ccc(OC(F)F)c(CC(=O)NC(C(=O)N[C@@H](C)C(=O)CSCc2c(F)cccc2Cl)C(C)C)c1.
What is the InChIKey of acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide?
The InChIKey is NZSCPUWNOBHUOG-CVEPATRVSA-N. The full InChI is InChI=1S/C26H30ClF3N2O5S.C2H4O2/c1-14(2)24(32-23(34)11-16-10-17(36-4)8-9-22(16)37-26(29)30)25(35)31-15(3)21(33)13-38-12-18-19(27)6-5-7-20(18)28;1-2(3)4/h5-10,14-15,24,26H,11-13H2,1-4H3,(H,31,35)(H,32,34);1H3,(H,3,4)/t15-,24?;/m0./s1.
What are the key properties of acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide?
acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide has a molecular weight of 635.10 g/mol, XLogP of 4.87, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 142016563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).