(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate

C31H43FN4O9 — CID 118528158

IUPAC(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](OC1CCCCO1)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C31H43FN4O9/c1-19(2)15-23(28(39)43-18-36-17-21(32)26(37)35-29(36)40)33-27(38)25(44-24-13-9-10-14-42-24)22(16-20-11-7-6-8-12-20)34-30(41)45-31(3,4)5/h6-8,11-12,17,19,22-25H,9-10,13-16,18H2,1-5H3,(H,33,38)(H,34,41)(H,35,37,40)/t22-,23+,24?,25+/m1/s1
InChIKeyGBFMLSIDNHCQEL-JJZURMAISA-N
MW634.70 g/mol
LogP2.76
Rot. Bonds13

About (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate (PubChem CID 118528158) has the molecular formula C31H43FN4O9 and a molecular weight of 634.70 g/mol. Its IUPAC name is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate.

Molecular Properties

Compound Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate
PubChem CID118528158
Molecular FormulaC31H43FN4O9
Molecular Weight634.70 g/mol
Exact Mass634.30
IUPAC Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](OC1CCCCO1)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C31H43FN4O9/c1-19(2)15-23(28(39)43-18-36-17-21(32)26(37)35-29(36)40)33-27(38)25(44-24-13-9-10-14-42-24)22(16-20-11-7-6-8-12-20)34-30(41)45-31(3,4)5/h6-8,11-12,17,19,22-25H,9-10,13-16,18H2,1-5H3,(H,33,38)(H,34,41)(H,35,37,40)/t22-,23+,24?,25+/m1/s1
InChIKeyGBFMLSIDNHCQEL-JJZURMAISA-N
XLogP2.76
TPSA167.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.70
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate with MolForge

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Related Compounds

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123823257
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 57055042
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 18633321
(2S,3R)-3-acetamido-N-methoxy-N-methyl-2-(oxan-2-yloxy)-4-phenylbutanamide
CID 14678933
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate
CID 15708308
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate?
The IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate (CID 118528158) is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate.
What is the SMILES notation for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate?
The canonical SMILES for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate is CC(C)C[C@H](NC(=O)[C@@H](OC1CCCCO1)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate?
The InChIKey is GBFMLSIDNHCQEL-JJZURMAISA-N. The full InChI is InChI=1S/C31H43FN4O9/c1-19(2)15-23(28(39)43-18-36-17-21(32)26(37)35-29(36)40)33-27(38)25(44-24-13-9-10-14-42-24)22(16-20-11-7-6-8-12-20)34-30(41)45-31(3,4)5/h6-8,11-12,17,19,22-25H,9-10,13-16,18H2,1-5H3,(H,33,38)(H,34,41)(H,35,37,40)/t22-,23+,24?,25+/m1/s1.
What are the key properties of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate?
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate has a molecular weight of 634.70 g/mol, XLogP of 2.76, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)-4-phenylbutanoyl]amino]pentanoate is sourced from PubChem (CID 118528158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).