(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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

C29H37F3N6O4S — CID 139400194

IUPAC(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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](CCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C29H37F3N6O4S/c1-27(2)17-19-5-4-14-36-15-10-23(34-36)43(41,42)35-25(39)21-7-8-22(33-24(21)38(27)18-19)37-16-9-20(26(37)40)6-3-11-28(12-13-28)29(30,31)32/h7-8,10,15,19-20H,3-6,9,11-14,16-18H2,1-2H3,(H,35,39)/t19-,20+/m1/s1
InChIKeyDDRFJLXVCKJCHW-UXHICEINSA-N
MW622.71 g/mol
LogP4.66
Rot. Bonds5

About (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400194) has the molecular formula C29H37F3N6O4S and a molecular weight of 622.71 g/mol. Its IUPAC name is (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 CID139400194
Molecular FormulaC29H37F3N6O4S
Molecular Weight622.71 g/mol
Exact Mass622.25
IUPAC Name(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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](CCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C29H37F3N6O4S/c1-27(2)17-19-5-4-14-36-15-10-23(34-36)43(41,42)35-25(39)21-7-8-22(33-24(21)38(27)18-19)37-16-9-20(26(37)40)6-3-11-28(12-13-28)29(30,31)32/h7-8,10,15,19-20H,3-6,9,11-14,16-18H2,1-2H3,(H,35,39)/t19-,20+/m1/s1
InChIKeyDDRFJLXVCKJCHW-UXHICEINSA-N
XLogP4.66
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400194) is (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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](CCCC5(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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 DDRFJLXVCKJCHW-UXHICEINSA-N. The full InChI is InChI=1S/C29H37F3N6O4S/c1-27(2)17-19-5-4-14-36-15-10-23(34-36)43(41,42)35-25(39)21-7-8-22(33-24(21)38(27)18-19)37-16-9-20(26(37)40)6-3-11-28(12-13-28)29(30,31)32/h7-8,10,15,19-20H,3-6,9,11-14,16-18H2,1-2H3,(H,35,39)/t19-,20+/m1/s1.
What are the key properties of (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 622.71 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).