(2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid

C46H69N7O13 — CID 90681115

IUPAC(2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid
SMILESCCCCCCCCCCCCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C46H69N7O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-30(51-42(60)31-22-21-28-18-15-16-19-29(28)50-31)41(59)49-25-17-24-48-34(44(61)62)39(66-45-38(58)35(55)32(27-47)64-45)40-36(56)37(57)43(65-40)53-26-23-33(54)52-46(53)63/h15-16,18-19,21-23,26,30,32,34-40,43,45,48,55-58H,2-14,17,20,24-25,27,47H2,1H3,(H,49,59)(H,51,60)(H,61,62)(H,52,54,63)/t30-,32+,34-,35+,36-,37+,38+,39-,40-,43+,45-/m0/s1
InChIKeySZJYFRRBKBJTDI-VEXNKLPBSA-N
MW928.09 g/mol
LogP1.32
Rot. Bonds29

About (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid

(2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid (PubChem CID 90681115) has the molecular formula C46H69N7O13 and a molecular weight of 928.09 g/mol. Its IUPAC name is (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid
PubChem CID90681115
Molecular FormulaC46H69N7O13
Molecular Weight928.09 g/mol
Exact Mass927.50
IUPAC Name(2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid
SMILESCCCCCCCCCCCCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C46H69N7O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-30(51-42(60)31-22-21-28-18-15-16-19-29(28)50-31)41(59)49-25-17-24-48-34(44(61)62)39(66-45-38(58)35(55)32(27-47)64-45)40-36(56)37(57)43(65-40)53-26-23-33(54)52-46(53)63/h15-16,18-19,21-23,26,30,32,34-40,43,45,48,55-58H,2-14,17,20,24-25,27,47H2,1H3,(H,49,59)(H,51,60)(H,61,62)(H,52,54,63)/t30-,32+,34-,35+,36-,37+,38+,39-,40-,43+,45-/m0/s1
InChIKeySZJYFRRBKBJTDI-VEXNKLPBSA-N
XLogP1.32
TPSA309.91 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.09
LogP ≤ 51.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid?
The IUPAC name of (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid (CID 90681115) is (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid.
What is the SMILES notation for (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid?
The canonical SMILES for (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid is CCCCCCCCCCCCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid?
The InChIKey is SZJYFRRBKBJTDI-VEXNKLPBSA-N. The full InChI is InChI=1S/C46H69N7O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-30(51-42(60)31-22-21-28-18-15-16-19-29(28)50-31)41(59)49-25-17-24-48-34(44(61)62)39(66-45-38(58)35(55)32(27-47)64-45)40-36(56)37(57)43(65-40)53-26-23-33(54)52-46(53)63/h15-16,18-19,21-23,26,30,32,34-40,43,45,48,55-58H,2-14,17,20,24-25,27,47H2,1H3,(H,49,59)(H,51,60)(H,61,62)(H,52,54,63)/t30-,32+,34-,35+,36-,37+,38+,39-,40-,43+,45-/m0/s1.
What are the key properties of (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid?
(2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid has a molecular weight of 928.09 g/mol, XLogP of 1.32, 29 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-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]-2-[3-[[(2S)-2-(quinoline-2-carbonylamino)heptadecanoyl]amino]propylamino]propanoic acid is sourced from PubChem (CID 90681115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).