(9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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 165378283

IUPAC(9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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
SMILESCN1C(=O)[C@@H](N2CCCC2=O)Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H35F3N4O5/c1-40-28(19-22-8-3-2-4-9-22)32(44)39-27(31(43)38-21-34(35,36)37)18-23-10-5-12-25(16-23)46-26-13-6-11-24(17-26)20-29(33(40)45)41-15-7-14-30(41)42/h2-6,8-13,16-17,27-29H,7,14-15,18-21H2,1H3,(H,38,43)(H,39,44)/t27-,28-,29-/m0/s1
InChIKeyPVSMSTMORYQEOA-AWCRTANDSA-N
MW636.67 g/mol
LogP3.80
Rot. Bonds5

About (9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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 165378283) has the molecular formula C34H35F3N4O5 and a molecular weight of 636.67 g/mol. Its IUPAC name is (9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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 CID165378283
Molecular FormulaC34H35F3N4O5
Molecular Weight636.67 g/mol
Exact Mass636.26
IUPAC Name(9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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
SMILESCN1C(=O)[C@@H](N2CCCC2=O)Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H35F3N4O5/c1-40-28(19-22-8-3-2-4-9-22)32(44)39-27(31(43)38-21-34(35,36)37)18-23-10-5-12-25(16-23)46-26-13-6-11-24(17-26)20-29(33(40)45)41-15-7-14-30(41)42/h2-6,8-13,16-17,27-29H,7,14-15,18-21H2,1H3,(H,38,43)(H,39,44)/t27-,28-,29-/m0/s1
InChIKeyPVSMSTMORYQEOA-AWCRTANDSA-N
XLogP3.80
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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 165378283) is (9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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 CN1C(=O)[C@@H](N2CCCC2=O)Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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 PVSMSTMORYQEOA-AWCRTANDSA-N. The full InChI is InChI=1S/C34H35F3N4O5/c1-40-28(19-22-8-3-2-4-9-22)32(44)39-27(31(43)38-21-34(35,36)37)18-23-10-5-12-25(16-23)46-26-13-6-11-24(17-26)20-29(33(40)45)41-15-7-14-30(41)42/h2-6,8-13,16-17,27-29H,7,14-15,18-21H2,1H3,(H,38,43)(H,39,44)/t27-,28-,29-/m0/s1.
What are the key properties of (9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-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 165378283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).