(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide

C28H30ClF4N5O3S2 — CID 126664340

IUPAC(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)c1csc(C(F)(F)F)n1
InChIInChI=1S/C28H30ClF4N5O3S2/c29-17-8-6-16(7-9-17)24(23-15-42-27(37-23)28(31,32)33)25(34)26(39)36-22-5-1-4-21(30)20(22)11-10-19-13-35-18-3-2-12-43(40,41)38(19)14-18/h1,4-9,15,18-19,24-25,35H,2-3,10-14,34H2,(H,36,39)/t18-,19+,24+,25+/m1/s1
InChIKeySYWFPBUSPPMQES-DRTRNHDVSA-N
MW660.16 g/mol
LogP4.75
Rot. Bonds8

About (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide (PubChem CID 126664340) has the molecular formula C28H30ClF4N5O3S2 and a molecular weight of 660.16 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide
PubChem CID126664340
Molecular FormulaC28H30ClF4N5O3S2
Molecular Weight660.16 g/mol
Exact Mass659.14
IUPAC Name(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)c1csc(C(F)(F)F)n1
InChIInChI=1S/C28H30ClF4N5O3S2/c29-17-8-6-16(7-9-17)24(23-15-42-27(37-23)28(31,32)33)25(34)26(39)36-22-5-1-4-21(30)20(22)11-10-19-13-35-18-3-2-12-43(40,41)38(19)14-18/h1,4-9,15,18-19,24-25,35H,2-3,10-14,34H2,(H,36,39)/t18-,19+,24+,25+/m1/s1
InChIKeySYWFPBUSPPMQES-DRTRNHDVSA-N
XLogP4.75
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.16
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide (CID 126664340) is (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide is N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)c1csc(C(F)(F)F)n1.
What is the InChIKey of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide?
The InChIKey is SYWFPBUSPPMQES-DRTRNHDVSA-N. The full InChI is InChI=1S/C28H30ClF4N5O3S2/c29-17-8-6-16(7-9-17)24(23-15-42-27(37-23)28(31,32)33)25(34)26(39)36-22-5-1-4-21(30)20(22)11-10-19-13-35-18-3-2-12-43(40,41)38(19)14-18/h1,4-9,15,18-19,24-25,35H,2-3,10-14,34H2,(H,36,39)/t18-,19+,24+,25+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide?
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide has a molecular weight of 660.16 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 126664340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).