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

C34H49N5O14 — CID 142182270

IUPACethyl 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
SMILESCCOC(=O)C(NCCCNC(O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)C(C)C)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H49N5O14/c1-6-49-32(46)24(26(44)27-28(51-19(4)40)29(52-20(5)41)31(53-27)39-16-13-22(42)37-33(39)47)35-14-10-15-36-30(45)23(25(43)18(2)3)38-34(48)50-17-21-11-8-7-9-12-21/h7-9,11-13,16,18,23-31,35-36,43-45H,6,10,14-15,17H2,1-5H3,(H,38,48)(H,37,42,47)/t23-,24?,25-,26?,27+,28+,29+,30?,31+/m0/s1
InChIKeyVBKXTDSBPZMXPM-APHXLPMLSA-N
MW751.79 g/mol
LogP-1.21
Rot. Bonds19

About 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

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 (PubChem CID 142182270) has the molecular formula C34H49N5O14 and a molecular weight of 751.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID142182270
Molecular FormulaC34H49N5O14
Molecular Weight751.79 g/mol
Exact Mass751.33
IUPAC Nameethyl 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
SMILESCCOC(=O)C(NCCCNC(O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)C(C)C)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H49N5O14/c1-6-49-32(46)24(26(44)27-28(51-19(4)40)29(52-20(5)41)31(53-27)39-16-13-22(42)37-33(39)47)35-14-10-15-36-30(45)23(25(43)18(2)3)38-34(48)50-17-21-11-8-7-9-12-21/h7-9,11-13,16,18,23-31,35-36,43-45H,6,10,14-15,17H2,1-5H3,(H,38,48)(H,37,42,47)/t23-,24?,25-,26?,27+,28+,29+,30?,31+/m0/s1
InChIKeyVBKXTDSBPZMXPM-APHXLPMLSA-N
XLogP-1.21
TPSA266.07 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.79
LogP ≤ 5-1.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
[(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
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
[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
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(NCCCNC(O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)C(C)C)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is VBKXTDSBPZMXPM-APHXLPMLSA-N. The full InChI is InChI=1S/C34H49N5O14/c1-6-49-32(46)24(26(44)27-28(51-19(4)40)29(52-20(5)41)31(53-27)39-16-13-22(42)37-33(39)47)35-14-10-15-36-30(45)23(25(43)18(2)3)38-34(48)50-17-21-11-8-7-9-12-21/h7-9,11-13,16,18,23-31,35-36,43-45H,6,10,14-15,17H2,1-5H3,(H,38,48)(H,37,42,47)/t23-,24?,25-,26?,27+,28+,29+,30?,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 751.79 g/mol, XLogP of -1.21, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142182270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).