[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate

C33H39FN4O9 — CID 67221993

IUPAC[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc2c(c1)CC[C@@H]2NC(=O)OC(C)(C)C)C1OCCN(c2ccc(F)c(C(=O)N3CCOCC3)c2)C1=O
InChIInChI=1S/C33H39FN4O9/c1-19(39)46-27(29(40)35-21-6-8-23-20(17-21)5-10-26(23)36-32(43)47-33(2,3)4)28-31(42)38(13-16-45-28)22-7-9-25(34)24(18-22)30(41)37-11-14-44-15-12-37/h6-9,17-18,26-28H,5,10-16H2,1-4H3,(H,35,40)(H,36,43)/t26-,27?,28?/m0/s1
InChIKeyXTZQMLIPDGQYCV-XWYKLZMASA-N
MW654.69 g/mol
LogP3.11
Rot. Bonds7

About [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate

[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate (PubChem CID 67221993) has the molecular formula C33H39FN4O9 and a molecular weight of 654.69 g/mol. Its IUPAC name is [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate
PubChem CID67221993
Molecular FormulaC33H39FN4O9
Molecular Weight654.69 g/mol
Exact Mass654.27
IUPAC Name[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc2c(c1)CC[C@@H]2NC(=O)OC(C)(C)C)C1OCCN(c2ccc(F)c(C(=O)N3CCOCC3)c2)C1=O
InChIInChI=1S/C33H39FN4O9/c1-19(39)46-27(29(40)35-21-6-8-23-20(17-21)5-10-26(23)36-32(43)47-33(2,3)4)28-31(42)38(13-16-45-28)22-7-9-25(34)24(18-22)30(41)37-11-14-44-15-12-37/h6-9,17-18,26-28H,5,10-16H2,1-4H3,(H,35,40)(H,36,43)/t26-,27?,28?/m0/s1
InChIKeyXTZQMLIPDGQYCV-XWYKLZMASA-N
XLogP3.11
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.69
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate with MolForge

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Related Compounds

[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate
CID 67222080
[1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate
CID 91354252
tert-butyl N-[6-[[(2R)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58290778
(2R)-2-acetyloxy-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid;(2R)-N-[4-(aminomethyl)-3-fluorophenyl]-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide;4-ethyl-3-fluoroaniline;[(1R)-2-(4-ethyl-3-fluoroanilino)-1-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate;(2R)-N-(4-ethyl-3-fluorophenyl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide;methane;methanol
CID 158103692
(2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58290684
[(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate
CID 58181728
[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate
CID 67222212
N-(1-amino-3H-isoindol-5-yl)-2-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 76717115
tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 76743059
[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
CID 58290578
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
[2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate
CID 76717235

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate (CID 67221993) is [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate is CC(=O)OC(C(=O)Nc1ccc2c(c1)CC[C@@H]2NC(=O)OC(C)(C)C)C1OCCN(c2ccc(F)c(C(=O)N3CCOCC3)c2)C1=O.
What is the InChIKey of [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate?
The InChIKey is XTZQMLIPDGQYCV-XWYKLZMASA-N. The full InChI is InChI=1S/C33H39FN4O9/c1-19(39)46-27(29(40)35-21-6-8-23-20(17-21)5-10-26(23)36-32(43)47-33(2,3)4)28-31(42)38(13-16-45-28)22-7-9-25(34)24(18-22)30(41)37-11-14-44-15-12-37/h6-9,17-18,26-28H,5,10-16H2,1-4H3,(H,35,40)(H,36,43)/t26-,27?,28?/m0/s1.
What are the key properties of [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate?
[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate has a molecular weight of 654.69 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 67221993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).