3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

C30H37F3N4O5S — CID 11377351

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2
InChIInChI=1S/C30H37F3N4O5S/c1-2-21-18-36-10-13-43(40,41)37(19-30(31,32)33)26-16-22(15-24(21)28(26)36)29(39)35-25(14-20-6-4-3-5-7-20)27(38)17-34-23-8-11-42-12-9-23/h3-7,15-16,18,23,25,27,34,38H,2,8-14,17,19H2,1H3,(H,35,39)/t25-,27+/m0/s1
InChIKeyGLEZETRPRUIAGJ-AHKZPQOWSA-N
MW622.71 g/mol
LogP3.39
Rot. Bonds10

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (PubChem CID 11377351) has the molecular formula C30H37F3N4O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
PubChem CID11377351
Molecular FormulaC30H37F3N4O5S
Molecular Weight622.71 g/mol
Exact Mass622.24
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2
InChIInChI=1S/C30H37F3N4O5S/c1-2-21-18-36-10-13-43(40,41)37(19-30(31,32)33)26-16-22(15-24(21)28(26)36)29(39)35-25(14-20-6-4-3-5-7-20)27(38)17-34-23-8-11-42-12-9-23/h3-7,15-16,18,23,25,27,34,38H,2,8-14,17,19H2,1H3,(H,35,39)/t25-,27+/m0/s1
InChIKeyGLEZETRPRUIAGJ-AHKZPQOWSA-N
XLogP3.39
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (CID 11377351) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The InChIKey is GLEZETRPRUIAGJ-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H37F3N4O5S/c1-2-21-18-36-10-13-43(40,41)37(19-30(31,32)33)26-16-22(15-24(21)28(26)36)29(39)35-25(14-20-6-4-3-5-7-20)27(38)17-34-23-8-11-42-12-9-23/h3-7,15-16,18,23,25,27,34,38H,2,8-14,17,19H2,1H3,(H,35,39)/t25-,27+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 622.71 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-10,10-dioxo-9-(2,2,2-trifluoroethyl)-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 11377351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).