[2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate

C31H39FN4O13 — CID 24867962

IUPAC[2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate
SMILESCC(=O)OCC(NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)C1OC(n2cc(F)c(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H39FN4O13/c1-16(37)45-15-21(33-27(41)22(34-30(43)49-31(4,5)6)14-44-13-19-10-8-7-9-11-19)23-24(46-17(2)38)25(47-18(3)39)28(48-23)36-12-20(32)26(40)35-29(36)42/h7-12,21-25,28H,13-15H2,1-6H3,(H,33,41)(H,34,43)(H,35,40,42)
InChIKeyNTVWLMXZWRBUDX-UHFFFAOYSA-N
MW694.67 g/mol
LogP0.59
Rot. Bonds13

About [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate

[2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate (PubChem CID 24867962) has the molecular formula C31H39FN4O13 and a molecular weight of 694.67 g/mol. Its IUPAC name is [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate.

Molecular Properties

Compound Name[2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate
PubChem CID24867962
Molecular FormulaC31H39FN4O13
Molecular Weight694.67 g/mol
Exact Mass694.25
IUPAC Name[2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate
SMILESCC(=O)OCC(NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)C1OC(n2cc(F)c(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H39FN4O13/c1-16(37)45-15-21(33-27(41)22(34-30(43)49-31(4,5)6)14-44-13-19-10-8-7-9-11-19)23-24(46-17(2)38)25(47-18(3)39)28(48-23)36-12-20(32)26(40)35-29(36)42/h7-12,21-25,28H,13-15H2,1-6H3,(H,33,41)(H,34,43)(H,35,40,42)
InChIKeyNTVWLMXZWRBUDX-UHFFFAOYSA-N
XLogP0.59
TPSA219.65 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.67
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate with MolForge

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Related Compounds

(2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 101003997
methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 11489712
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 10415420
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11964093
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate?
The IUPAC name of [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate (CID 24867962) is [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate.
What is the SMILES notation for [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate?
The canonical SMILES for [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate is CC(=O)OCC(NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)C1OC(n2cc(F)c(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate?
The InChIKey is NTVWLMXZWRBUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O13/c1-16(37)45-15-21(33-27(41)22(34-30(43)49-31(4,5)6)14-44-13-19-10-8-7-9-11-19)23-24(46-17(2)38)25(47-18(3)39)28(48-23)36-12-20(32)26(40)35-29(36)42/h7-12,21-25,28H,13-15H2,1-6H3,(H,33,41)(H,34,43)(H,35,40,42).
What are the key properties of [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate?
[2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate has a molecular weight of 694.67 g/mol, XLogP of 0.59, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-diacetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]ethyl] acetate is sourced from PubChem (CID 24867962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).