(2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide

C28H28F2N4O5S — CID 171713972

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C28H28F2N4O5S/c1-34(22-5-7-23(39-2)8-6-22)28(36)26(12-17-10-19(29)14-20(30)11-17)32-27(35)13-18-16-31-25-9-4-21(15-24(18)25)33-40(3,37)38/h4-11,14-16,26,31,33H,12-13H2,1-3H3,(H,32,35)/t26-/m0/s1
InChIKeyKIHOFJLMFIUJHJ-SANMLTNESA-N
MW570.62 g/mol
LogP3.76
Rot. Bonds10

About (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 171713972) has the molecular formula C28H28F2N4O5S and a molecular weight of 570.62 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID171713972
Molecular FormulaC28H28F2N4O5S
Molecular Weight570.62 g/mol
Exact Mass570.17
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C28H28F2N4O5S/c1-34(22-5-7-23(39-2)8-6-22)28(36)26(12-17-10-19(29)14-20(30)11-17)32-27(35)13-18-16-31-25-9-4-21(15-24(18)25)33-40(3,37)38/h4-11,14-16,26,31,33H,12-13H2,1-3H3,(H,32,35)/t26-/m0/s1
InChIKeyKIHOFJLMFIUJHJ-SANMLTNESA-N
XLogP3.76
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 134338303
N-[(1R)-2-(3,5-difluorophenyl)-1-[1-(4-methoxyphenyl)imidazol-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 90281346
2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
CID 71186806
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-fluoro-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647106
(2S)-N-(3-chlorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 163202275
(2S)-2-[[2-[4-chloro-3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647111
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 175228183
(2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
CID 163362204

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (CID 171713972) is (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NS(C)(=O)=O)cc23)cc1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is KIHOFJLMFIUJHJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H28F2N4O5S/c1-34(22-5-7-23(39-2)8-6-22)28(36)26(12-17-10-19(29)14-20(30)11-17)32-27(35)13-18-16-31-25-9-4-21(15-24(18)25)33-40(3,37)38/h4-11,14-16,26,31,33H,12-13H2,1-3H3,(H,32,35)/t26-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 570.62 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 171713972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).