2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane

C43H57F2N3O8 — CID 170630824

IUPAC2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane
SMILESC.CC.CC(N)C(=O)NCC(=O)Nc1cccc(Cc2ccccc2)c1.CC12C=CC(=O)C=C1[C@@H](F)CC1C3CC4OCO[C@@]4(C(=O)CO)C3(C)CC(O)[C@@]12F
InChIInChI=1S/C22H26F2O6.C18H21N3O2.C2H6.CH4/c1-19-4-3-11(26)5-14(19)15(23)6-13-12-7-18-22(17(28)9-25,30-10-29-18)20(12,2)8-16(27)21(13,19)24;1-13(19)18(23)20-12-17(22)21-16-9-5-8-15(11-16)10-14-6-3-2-4-7-14;1-2;/h3-5,12-13,15-16,18,25,27H,6-10H2,1-2H3;2-9,11,13H,10,12,19H2,1H3,(H,20,23)(H,21,22);1-2H3;1H4/t12?,13?,15-,16?,18?,19?,20?,21-,22+;;;/m0.../s1
InChIKeyISUCDQGQDXRRSJ-XPSMTDPWSA-N
MW781.94 g/mol
LogP4.93
Rot. Bonds8

About 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane

2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane (PubChem CID 170630824) has the molecular formula C43H57F2N3O8 and a molecular weight of 781.94 g/mol. Its IUPAC name is 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane.

Molecular Properties

Compound Name2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane
PubChem CID170630824
Molecular FormulaC43H57F2N3O8
Molecular Weight781.94 g/mol
Exact Mass781.41
IUPAC Name2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane
SMILESC.CC.CC(N)C(=O)NCC(=O)Nc1cccc(Cc2ccccc2)c1.CC12C=CC(=O)C=C1[C@@H](F)CC1C3CC4OCO[C@@]4(C(=O)CO)C3(C)CC(O)[C@@]12F
InChIInChI=1S/C22H26F2O6.C18H21N3O2.C2H6.CH4/c1-19-4-3-11(26)5-14(19)15(23)6-13-12-7-18-22(17(28)9-25,30-10-29-18)20(12,2)8-16(27)21(13,19)24;1-13(19)18(23)20-12-17(22)21-16-9-5-8-15(11-16)10-14-6-3-2-4-7-14;1-2;/h3-5,12-13,15-16,18,25,27H,6-10H2,1-2H3;2-9,11,13H,10,12,19H2,1H3,(H,20,23)(H,21,22);1-2H3;1H4/t12?,13?,15-,16?,18?,19?,20?,21-,22+;;;/m0.../s1
InChIKeyISUCDQGQDXRRSJ-XPSMTDPWSA-N
XLogP4.93
TPSA177.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.94
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(2S)-1-[[(2S)-1-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide
CID 138699258
(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 139443191
(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 160544485
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-(2-methylpropyl)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane
CID 167558426
(2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
CID 134491690
N-[2-[3-[[4-[[(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]peroxy]phenyl]methyl]anilino]-2-oxoethyl]-2-[3-(methylamino)propanoylamino]propanamide
CID 166804957
(2R,5S)-5-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide
CID 167662437
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 176767898
N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 166804936
(1S,2S,4R,8S,9R,11R,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 129453210
(1S,2S,4S,8S,9S,11S,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 6602170
(4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid
CID 167701162

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane?
The IUPAC name of 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane (CID 170630824) is 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane.
What is the SMILES notation for 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane?
The canonical SMILES for 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane is C.CC.CC(N)C(=O)NCC(=O)Nc1cccc(Cc2ccccc2)c1.CC12C=CC(=O)C=C1[C@@H](F)CC1C3CC4OCO[C@@]4(C(=O)CO)C3(C)CC(O)[C@@]12F.
What is the InChIKey of 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane?
The InChIKey is ISUCDQGQDXRRSJ-XPSMTDPWSA-N. The full InChI is InChI=1S/C22H26F2O6.C18H21N3O2.C2H6.CH4/c1-19-4-3-11(26)5-14(19)15(23)6-13-12-7-18-22(17(28)9-25,30-10-29-18)20(12,2)8-16(27)21(13,19)24;1-13(19)18(23)20-12-17(22)21-16-9-5-8-15(11-16)10-14-6-3-2-4-7-14;1-2;/h3-5,12-13,15-16,18,25,27H,6-10H2,1-2H3;2-9,11,13H,10,12,19H2,1H3,(H,20,23)(H,21,22);1-2H3;1H4/t12?,13?,15-,16?,18?,19?,20?,21-,22+;;;/m0.../s1.
What are the key properties of 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane?
2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane has a molecular weight of 781.94 g/mol, XLogP of 4.93, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3-benzylanilino)-2-oxoethyl]propanamide;(8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane;methane is sourced from PubChem (CID 170630824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).