(12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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

C32H40F3N5O7S — CID 138550507

IUPAC(12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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](CCN2CCOCC2)NC(=O)C(N2CCCS2(=O)=O)Cc2cccc(c2)Oc2cccc(c2)CC1C(=O)NCC(F)(F)F
InChIInChI=1S/C32H40F3N5O7S/c1-38-27(29(41)36-21-32(33,34)35)19-22-5-2-7-24(17-22)47-25-8-3-6-23(18-25)20-28(40-10-4-16-48(40,44)45)30(42)37-26(31(38)43)9-11-39-12-14-46-15-13-39/h2-3,5-8,17-18,26-28H,4,9-16,19-21H2,1H3,(H,36,41)(H,37,42)/t26-,27?,28?/m0/s1
InChIKeyWHIDLXSVFFQUHH-XWYKLZMASA-N
MW695.76 g/mol
LogP1.69
Rot. Bonds6

About (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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

(12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 138550507) has the molecular formula C32H40F3N5O7S and a molecular weight of 695.76 g/mol. Its IUPAC name is (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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(12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 CID138550507
Molecular FormulaC32H40F3N5O7S
Molecular Weight695.76 g/mol
Exact Mass695.26
IUPAC Name(12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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](CCN2CCOCC2)NC(=O)C(N2CCCS2(=O)=O)Cc2cccc(c2)Oc2cccc(c2)CC1C(=O)NCC(F)(F)F
InChIInChI=1S/C32H40F3N5O7S/c1-38-27(29(41)36-21-32(33,34)35)19-22-5-2-7-24(17-22)47-25-8-3-6-23(18-25)20-28(40-10-4-16-48(40,44)45)30(42)37-26(31(38)43)9-11-39-12-14-46-15-13-39/h2-3,5-8,17-18,26-28H,4,9-16,19-21H2,1H3,(H,36,41)(H,37,42)/t26-,27?,28?/m0/s1
InChIKeyWHIDLXSVFFQUHH-XWYKLZMASA-N
XLogP1.69
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.76
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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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Related Compounds

(9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 165378265
(9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid
CID 138549944
(7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
CID 138550123
(2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94588954
(12S)-9-acetamido-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide
CID 165378376
(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131904125
N-(2-morpholin-4-ylethyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717787
tert-butyl N-[3-(2-morpholin-4-ylethyl)phenyl]carbamate
CID 59777100
3-[3-methyl-N-(2-morpholin-4-ylethyl)anilino]propanoic acid
CID 82320048
1-(3-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-2-oxopyrrolidine-3-carboxamide
CID 46062378
5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060849
1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 110373868

Frequently Asked Questions

What is the IUPAC name of (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 138550507) is (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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](CCN2CCOCC2)NC(=O)C(N2CCCS2(=O)=O)Cc2cccc(c2)Oc2cccc(c2)CC1C(=O)NCC(F)(F)F.
What is the InChIKey of (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 WHIDLXSVFFQUHH-XWYKLZMASA-N. The full InChI is InChI=1S/C32H40F3N5O7S/c1-38-27(29(41)36-21-32(33,34)35)19-22-5-2-7-24(17-22)47-25-8-3-6-23(18-25)20-28(40-10-4-16-48(40,44)45)30(42)37-26(31(38)43)9-11-39-12-14-46-15-13-39/h2-3,5-8,17-18,26-28H,4,9-16,19-21H2,1H3,(H,36,41)(H,37,42)/t26-,27?,28?/m0/s1.
What are the key properties of (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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?
(12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 695.76 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-10-methyl-12-(2-morpholin-4-ylethyl)-11,14-dioxo-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 138550507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).