(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C28H35F3N6O5S — CID 139400213

IUPAC(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)C[C@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CC[C@H](OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C28H35F3N6O5S/c1-26(2)16-18-4-3-12-35-13-8-22(33-35)43(40,41)34-24(38)19-5-6-21(32-23(19)37(26)17-18)36-14-7-20(25(36)39)42-15-11-27(9-10-27)28(29,30)31/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38)/t18-,20+/m1/s1
InChIKeyDWLGPVWCQYWDOE-QUCCMNQESA-N
MW624.69 g/mol
LogP3.65
Rot. Bonds5

About (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 139400213) has the molecular formula C28H35F3N6O5S and a molecular weight of 624.69 g/mol. Its IUPAC name is (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

Compound Name(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID139400213
Molecular FormulaC28H35F3N6O5S
Molecular Weight624.69 g/mol
Exact Mass624.23
IUPAC Name(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)C[C@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CC[C@H](OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C28H35F3N6O5S/c1-26(2)16-18-4-3-12-35-13-8-22(33-35)43(40,41)34-24(38)19-5-6-21(32-23(19)37(26)17-18)36-14-7-20(25(36)39)42-15-11-27(9-10-27)28(29,30)31/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38)/t18-,20+/m1/s1
InChIKeyDWLGPVWCQYWDOE-QUCCMNQESA-N
XLogP3.65
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The IUPAC name of (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 139400213) is (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.
What is the SMILES notation for (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The canonical SMILES for (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is CC1(C)C[C@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CC[C@H](OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.
What is the InChIKey of (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is DWLGPVWCQYWDOE-QUCCMNQESA-N. The full InChI is InChI=1S/C28H35F3N6O5S/c1-26(2)16-18-4-3-12-35-13-8-22(33-35)43(40,41)34-24(38)19-5-6-21(32-23(19)37(26)17-18)36-14-7-20(25(36)39)42-15-11-27(9-10-27)28(29,30)31/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38)/t18-,20+/m1/s1.
What are the key properties of (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 624.69 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 139400213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).