(2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide

C33H38FN3O8S — CID 99654885

IUPAC(2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C33H38FN3O8S/c1-42-26-15-13-25(14-16-26)37(30(39)20-46(41)19-29(38)35-24-11-9-22(34)10-12-24)31(33(40)36-23-7-5-6-8-23)21-17-27(43-2)32(45-4)28(18-21)44-3/h9-18,23,31H,5-8,19-20H2,1-4H3,(H,35,38)(H,36,40)/t31-,46-/m1/s1
InChIKeyAKGCLOTUVJFHRZ-ZGIBOTKBSA-N
MW655.75 g/mol
LogP4.38
Rot. Bonds14

About (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide

(2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 99654885) has the molecular formula C33H38FN3O8S and a molecular weight of 655.75 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID99654885
Molecular FormulaC33H38FN3O8S
Molecular Weight655.75 g/mol
Exact Mass655.24
IUPAC Name(2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C33H38FN3O8S/c1-42-26-15-13-25(14-16-26)37(30(39)20-46(41)19-29(38)35-24-11-9-22(34)10-12-24)31(33(40)36-23-7-5-6-8-23)21-17-27(43-2)32(45-4)28(18-21)44-3/h9-18,23,31H,5-8,19-20H2,1-4H3,(H,35,38)(H,36,40)/t31-,46-/m1/s1
InChIKeyAKGCLOTUVJFHRZ-ZGIBOTKBSA-N
XLogP4.38
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.75
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide with MolForge

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Related Compounds

(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452994
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
CID 25453031
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide
CID 3182202
(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51512299
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
CID 3182179
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-fluoroanilino)-N-cyclopentylpropanamide
CID 25452971
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide
CID 98099113
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
CID 3182348
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-4-fluoroanilino)-N-cyclohexylpropanamide
CID 3182338
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 3184889

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 99654885) is (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is AKGCLOTUVJFHRZ-ZGIBOTKBSA-N. The full InChI is InChI=1S/C33H38FN3O8S/c1-42-26-15-13-25(14-16-26)37(30(39)20-46(41)19-29(38)35-24-11-9-22(34)10-12-24)31(33(40)36-23-7-5-6-8-23)21-17-27(43-2)32(45-4)28(18-21)44-3/h9-18,23,31H,5-8,19-20H2,1-4H3,(H,35,38)(H,36,40)/t31-,46-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
(2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 655.75 g/mol, XLogP of 4.38, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 99654885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).