(4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid

C26H35FN4O8 — CID 70792331

IUPAC(4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid
SMILESCN1CC(=O)N2CC(NC(=O)OC(C)(C)C)C[C@H]2COc2ccc(F)cc2C(=O)N(C)[C@H](C(=O)O)CCC1=O
InChIInChI=1S/C26H35FN4O8/c1-26(2,3)39-25(37)28-16-11-17-14-38-20-8-6-15(27)10-18(20)23(34)30(5)19(24(35)36)7-9-21(32)29(4)13-22(33)31(17)12-16/h6,8,10,16-17,19H,7,9,11-14H2,1-5H3,(H,28,37)(H,35,36)/t16?,17-,19-/m0/s1
InChIKeyAYWUHSALRXLFCW-SJQFFEKCSA-N
MW550.58 g/mol
LogP1.48
Rot. Bonds2

About (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid

(4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid (PubChem CID 70792331) has the molecular formula C26H35FN4O8 and a molecular weight of 550.58 g/mol. Its IUPAC name is (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid.

Molecular Properties

Compound Name(4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid
PubChem CID70792331
Molecular FormulaC26H35FN4O8
Molecular Weight550.58 g/mol
Exact Mass550.24
IUPAC Name(4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid
SMILESCN1CC(=O)N2CC(NC(=O)OC(C)(C)C)C[C@H]2COc2ccc(F)cc2C(=O)N(C)[C@H](C(=O)O)CCC1=O
InChIInChI=1S/C26H35FN4O8/c1-26(2,3)39-25(37)28-16-11-17-14-38-20-8-6-15(27)10-18(20)23(34)30(5)19(24(35)36)7-9-21(32)29(4)13-22(33)31(17)12-16/h6,8,10,16-17,19H,7,9,11-14H2,1-5H3,(H,28,37)(H,35,36)/t16?,17-,19-/m0/s1
InChIKeyAYWUHSALRXLFCW-SJQFFEKCSA-N
XLogP1.48
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid with MolForge

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Related Compounds

20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione
CID 123395449
tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate
CID 170729665
(4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid
CID 129047587
(2S,3aS)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid
CID 170727210
[(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid
CID 71183255
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579
tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 168518281
tert-butyl N-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]carbamate
CID 146560939
tert-butyl N-[5-(4-fluorophenyl)-1-methylpiperidin-3-yl]carbamate
CID 112544288
1-(2,5-difluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54635100
(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 159129582
(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide
CID 140753555

Frequently Asked Questions

What is the IUPAC name of (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid?
The IUPAC name of (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid (CID 70792331) is (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid.
What is the SMILES notation for (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid?
The canonical SMILES for (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid is CN1CC(=O)N2CC(NC(=O)OC(C)(C)C)C[C@H]2COc2ccc(F)cc2C(=O)N(C)[C@H](C(=O)O)CCC1=O.
What is the InChIKey of (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid?
The InChIKey is AYWUHSALRXLFCW-SJQFFEKCSA-N. The full InChI is InChI=1S/C26H35FN4O8/c1-26(2,3)39-25(37)28-16-11-17-14-38-20-8-6-15(27)10-18(20)23(34)30(5)19(24(35)36)7-9-21(32)29(4)13-22(33)31(17)12-16/h6,8,10,16-17,19H,7,9,11-14H2,1-5H3,(H,28,37)(H,35,36)/t16?,17-,19-/m0/s1.
What are the key properties of (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid?
(4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid has a molecular weight of 550.58 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid is sourced from PubChem (CID 70792331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).