(2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide

C35H42F3N3O8 — CID 169185781

IUPAC(2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)NCOCC(=O)[C@@]12O[C@H](c3cccc(F)c3)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C35H42F3N3O8/c1-17(39)29(45)41-18(2)30(46)40-16-47-15-27(44)35-28(48-31(49-35)19-6-5-7-20(36)10-19)13-22-23-12-25(37)24-11-21(42)8-9-32(24,3)34(23,38)26(43)14-33(22,35)4/h5-11,17-18,22-23,25-26,28,31,43H,12-16,39H2,1-4H3,(H,40,46)(H,41,45)/t17-,18-,22-,23-,25-,26-,28+,31+,32-,33-,34-,35+/m0/s1
InChIKeyXJKSVEYDTUJKLA-HFVNURJSSA-N
MW689.73 g/mol
LogP2.42
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide (PubChem CID 169185781) has the molecular formula C35H42F3N3O8 and a molecular weight of 689.73 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide
PubChem CID169185781
Molecular FormulaC35H42F3N3O8
Molecular Weight689.73 g/mol
Exact Mass689.29
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)NCOCC(=O)[C@@]12O[C@H](c3cccc(F)c3)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C35H42F3N3O8/c1-17(39)29(45)41-18(2)30(46)40-16-47-15-27(44)35-28(48-31(49-35)19-6-5-7-20(36)10-19)13-22-23-12-25(37)24-11-21(42)8-9-32(24,3)34(23,38)26(43)14-33(22,35)4/h5-11,17-18,22-23,25-26,28,31,43H,12-16,39H2,1-4H3,(H,40,46)(H,41,45)/t17-,18-,22-,23-,25-,26-,28+,31+,32-,33-,34-,35+/m0/s1
InChIKeyXJKSVEYDTUJKLA-HFVNURJSSA-N
XLogP2.42
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.73
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide (CID 169185781) is (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide is C[C@H](N)C(=O)N[C@@H](C)C(=O)NCOCC(=O)[C@@]12O[C@H](c3cccc(F)c3)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide?
The InChIKey is XJKSVEYDTUJKLA-HFVNURJSSA-N. The full InChI is InChI=1S/C35H42F3N3O8/c1-17(39)29(45)41-18(2)30(46)40-16-47-15-27(44)35-28(48-31(49-35)19-6-5-7-20(36)10-19)13-22-23-12-25(37)24-11-21(42)8-9-32(24,3)34(23,38)26(43)14-33(22,35)4/h5-11,17-18,22-23,25-26,28,31,43H,12-16,39H2,1-4H3,(H,40,46)(H,41,45)/t17-,18-,22-,23-,25-,26-,28+,31+,32-,33-,34-,35+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide has a molecular weight of 689.73 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 169185781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).