ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate

C32H43N5O14 — CID 20759888

IUPACethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate
SMILESCCOC(=O)C(NCCCNC(=O)C(NC(=O)OCc1ccccc1)C(C)O)C(O)C1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C32H43N5O14/c1-5-47-30(44)23(33-13-9-14-34-28(43)22(17(2)38)36-32(46)48-16-20-10-7-6-8-11-20)24(42)25-26(49-18(3)39)27(50-19(4)40)29(51-25)37-15-12-21(41)35-31(37)45/h6-8,10-12,15,17,22-27,29,33,38,42H,5,9,13-14,16H2,1-4H3,(H,34,43)(H,36,46)(H,35,41,45)
InChIKeyOMDAYKJQYZQBRJ-UHFFFAOYSA-N
MW721.72 g/mol
LogP-1.64
Rot. Bonds17

About ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate

ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate (PubChem CID 20759888) has the molecular formula C32H43N5O14 and a molecular weight of 721.72 g/mol. Its IUPAC name is ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate
PubChem CID20759888
Molecular FormulaC32H43N5O14
Molecular Weight721.72 g/mol
Exact Mass721.28
IUPAC Nameethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate
SMILESCCOC(=O)C(NCCCNC(=O)C(NC(=O)OCc1ccccc1)C(C)O)C(O)C1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C32H43N5O14/c1-5-47-30(44)23(33-13-9-14-34-28(43)22(17(2)38)36-32(46)48-16-20-10-7-6-8-11-20)24(42)25-26(49-18(3)39)27(50-19(4)40)29(51-25)37-15-12-21(41)35-31(37)45/h6-8,10-12,15,17,22-27,29,33,38,42H,5,9,13-14,16H2,1-4H3,(H,34,43)(H,36,46)(H,35,41,45)
InChIKeyOMDAYKJQYZQBRJ-UHFFFAOYSA-N
XLogP-1.64
TPSA262.91 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.72
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate with MolForge

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Related Compounds

ethyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-[3-[[(2S,3S)-1,3-dihydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]-3-hydroxypropanoate
CID 142182270
ethyl 3-acetyloxy-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propylamino]-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 59065927
ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate
CID 86587948
(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
(2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoic acid
CID 87980472
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
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate
CID 15216657
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate
CID 10410860
[4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate
CID 24750225
benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate
CID 20759879
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate?
The IUPAC name of ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate (CID 20759888) is ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate.
What is the SMILES notation for ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate?
The canonical SMILES for ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate is CCOC(=O)C(NCCCNC(=O)C(NC(=O)OCc1ccccc1)C(C)O)C(O)C1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate?
The InChIKey is OMDAYKJQYZQBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O14/c1-5-47-30(44)23(33-13-9-14-34-28(43)22(17(2)38)36-32(46)48-16-20-10-7-6-8-11-20)24(42)25-26(49-18(3)39)27(50-19(4)40)29(51-25)37-15-12-21(41)35-31(37)45/h6-8,10-12,15,17,22-27,29,33,38,42H,5,9,13-14,16H2,1-4H3,(H,34,43)(H,36,46)(H,35,41,45).
What are the key properties of ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate?
ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate has a molecular weight of 721.72 g/mol, XLogP of -1.64, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoate is sourced from PubChem (CID 20759888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).