(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

C41H42FN5O6 — CID 165378376

IUPAC(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
SMILESCC(=O)NC1Cc2cccc(c2)Oc2ccc(cc2)CC(C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)NC1=O
InChIInChI=1S/C41H42FN5O6/c1-26(48)44-35-23-28-9-7-13-32(21-28)53-31-18-16-27(17-19-31)22-34(39(50)43-25-30-12-5-6-14-33(30)42)45-41(52)36(46-40(35)51)24-38(49)47-20-8-15-37(47)29-10-3-2-4-11-29/h2-7,9-14,16-19,21,34-37H,8,15,20,22-25H2,1H3,(H,43,50)(H,44,48)(H,45,52)(H,46,51)/t34?,35?,36-,37+/m0/s1
InChIKeyUFUWULBTISUDCM-IUMVPMKHSA-N
MW719.81 g/mol
LogP4.26
Rot. Bonds7

About (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

(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 (PubChem CID 165378376) has the molecular formula C41H42FN5O6 and a molecular weight of 719.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165378376
Molecular FormulaC41H42FN5O6
Molecular Weight719.81 g/mol
Exact Mass719.31
IUPAC Name(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
SMILESCC(=O)NC1Cc2cccc(c2)Oc2ccc(cc2)CC(C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)NC1=O
InChIInChI=1S/C41H42FN5O6/c1-26(48)44-35-23-28-9-7-13-32(21-28)53-31-18-16-27(17-19-31)22-34(39(50)43-25-30-12-5-6-14-33(30)42)45-41(52)36(46-40(35)51)24-38(49)47-20-8-15-37(47)29-10-3-2-4-11-29/h2-7,9-14,16-19,21,34-37H,8,15,20,22-25H2,1H3,(H,43,50)(H,44,48)(H,45,52)(H,46,51)/t34?,35?,36-,37+/m0/s1
InChIKeyUFUWULBTISUDCM-IUMVPMKHSA-N
XLogP4.26
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.81
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid
CID 15975425
trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
CID 165378390
tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
CID 138550447
tert-butyl N-[(10S,13S,16S)-10-[(4-methylphenyl)methylcarbamoyl]-12,15-dioxo-13-(2-phenylethyl)-2-oxa-11,14-diazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-16-yl]carbamate
CID 138550009
(11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide
CID 135756305
trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate
CID 138550554
(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
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
(2S,4R,7S,10S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5,8-dioxo-7-(2-piperidin-1-ylethyl)-17-oxa-6,9-diazatetracyclo[16.3.1.112,16.02,4]tricosa-1(22),12(23),13,15,18,20-hexaene-10-carboxamide
CID 142558504
benzyl 2-[[3-[[(9S,12R,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 135746229
(10R,13S,16S)-10-benzyl-16-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione
CID 131950487
trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione
CID 138550100

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NC1Cc2cccc(c2)Oc2ccc(cc2)CC(C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is UFUWULBTISUDCM-IUMVPMKHSA-N. The full InChI is InChI=1S/C41H42FN5O6/c1-26(48)44-35-23-28-9-7-13-32(21-28)53-31-18-16-27(17-19-31)22-34(39(50)43-25-30-12-5-6-14-33(30)42)45-41(52)36(46-40(35)51)24-38(49)47-20-8-15-37(47)29-10-3-2-4-11-29/h2-7,9-14,16-19,21,34-37H,8,15,20,22-25H2,1H3,(H,43,50)(H,44,48)(H,45,52)(H,46,51)/t34?,35?,36-,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 719.81 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165378376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).