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

C28H43N5O12 — CID 59065927

IUPACethyl 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
SMILESCCOC(=O)C(NCCCNC(=O)[C@@H](N)CC(C)C)C(OC(C)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H43N5O12/c1-7-41-27(39)20(30-10-8-11-31-25(38)18(29)13-14(2)3)21(42-15(4)34)22-23(43-16(5)35)24(44-17(6)36)26(45-22)33-12-9-19(37)32-28(33)40/h9,12,14,18,20-24,26,30H,7-8,10-11,13,29H2,1-6H3,(H,31,38)(H,32,37,40)/t18-,20?,21?,22+,23+,24+,26+/m0/s1
InChIKeyZLRQHMLQOHSMHP-WSWKPCHUSA-N
MW641.68 g/mol
LogP-1.37
Rot. Bonds16

About 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

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 (PubChem CID 59065927) has the molecular formula C28H43N5O12 and a molecular weight of 641.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID59065927
Molecular FormulaC28H43N5O12
Molecular Weight641.68 g/mol
Exact Mass641.29
IUPAC Nameethyl 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
SMILESCCOC(=O)C(NCCCNC(=O)[C@@H](N)CC(C)C)C(OC(C)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H43N5O12/c1-7-41-27(39)20(30-10-8-11-31-25(38)18(29)13-14(2)3)21(42-15(4)34)22-23(43-16(5)35)24(44-17(6)36)26(45-22)33-12-9-19(37)32-28(33)40/h9,12,14,18,20-24,26,30H,7-8,10-11,13,29H2,1-6H3,(H,31,38)(H,32,37,40)/t18-,20?,21?,22+,23+,24+,26+/m0/s1
InChIKeyZLRQHMLQOHSMHP-WSWKPCHUSA-N
XLogP-1.37
TPSA236.44 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 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
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate
CID 10410860
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate
CID 15216657
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 3-hydroxypropanoate
CID 154289578
(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-dodecylpropanamide
CID 46223596
[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylsulfamoyloxymethyl)oxolan-3-yl] acetate
CID 5274318
1-[(2R,4R,5S)-5-ethoxy-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175618494
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(NCCCNC(=O)[C@@H](N)CC(C)C)C(OC(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-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?
The InChIKey is ZLRQHMLQOHSMHP-WSWKPCHUSA-N. The full InChI is InChI=1S/C28H43N5O12/c1-7-41-27(39)20(30-10-8-11-31-25(38)18(29)13-14(2)3)21(42-15(4)34)22-23(43-16(5)35)24(44-17(6)36)26(45-22)33-12-9-19(37)32-28(33)40/h9,12,14,18,20-24,26,30H,7-8,10-11,13,29H2,1-6H3,(H,31,38)(H,32,37,40)/t18-,20?,21?,22+,23+,24+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.68 g/mol, XLogP of -1.37, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59065927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).