(9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

C34H35F3N4O5 — CID 138550200

IUPAC(9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C34H35F3N4O5/c35-34(36,37)21-38-31(43)28-19-23-9-4-11-25(17-23)46-26-12-5-10-24(18-26)20-29(41-16-6-13-30(41)42)33(45)39-27(32(44)40-28)15-14-22-7-2-1-3-8-22/h1-5,7-12,17-18,27-29H,6,13-16,19-21H2,(H,38,43)(H,39,45)(H,40,44)/t27-,28-,29-/m0/s1
InChIKeyMNBPUBDMQBHNLF-AWCRTANDSA-N
MW636.67 g/mol
LogP3.85
Rot. Bonds6

About (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

(9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (PubChem CID 138550200) has the molecular formula C34H35F3N4O5 and a molecular weight of 636.67 g/mol. Its IUPAC name is (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
PubChem CID138550200
Molecular FormulaC34H35F3N4O5
Molecular Weight636.67 g/mol
Exact Mass636.26
IUPAC Name(9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C34H35F3N4O5/c35-34(36,37)21-38-31(43)28-19-23-9-4-11-25(17-23)46-26-12-5-10-24(18-26)20-29(41-16-6-13-30(41)42)33(45)39-27(32(44)40-28)15-14-22-7-2-1-3-8-22/h1-5,7-12,17-18,27-29H,6,13-16,19-21H2,(H,38,43)(H,39,45)(H,40,44)/t27-,28-,29-/m0/s1
InChIKeyMNBPUBDMQBHNLF-AWCRTANDSA-N
XLogP3.85
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.67
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The IUPAC name of (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (CID 138550200) is (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.
What is the SMILES notation for (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The canonical SMILES for (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1.
What is the InChIKey of (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The InChIKey is MNBPUBDMQBHNLF-AWCRTANDSA-N. The full InChI is InChI=1S/C34H35F3N4O5/c35-34(36,37)21-38-31(43)28-19-23-9-4-11-25(17-23)46-26-12-5-10-24(18-26)20-29(41-16-6-13-30(41)42)33(45)39-27(32(44)40-28)15-14-22-7-2-1-3-8-22/h1-5,7-12,17-18,27-29H,6,13-16,19-21H2,(H,38,43)(H,39,45)(H,40,44)/t27-,28-,29-/m0/s1.
What are the key properties of (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
(9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide has a molecular weight of 636.67 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is sourced from PubChem (CID 138550200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).