methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate

C25H31NO9 — CID 46228594

IUPACmethyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213
InChIInChI=1S/C25H31NO9/c1-10(2)23-18(34-23)19-24(35-19)15-6-5-12-14(9-31-21(12)29)13(15)7-16-25(24,33-16)22(23)32-17(27)8-26-11(3)20(28)30-4/h10-11,13,15-16,18-19,22,26H,5-9H2,1-4H3/t11-,13-,15-,16-,18-,19-,22+,23-,24-,25+/m0/s1
InChIKeyYLBZXBYCYUXQDO-PWXDWAQISA-N
MW489.52 g/mol
LogP0.41
Rot. Bonds6

About methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate

methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate (PubChem CID 46228594) has the molecular formula C25H31NO9 and a molecular weight of 489.52 g/mol. Its IUPAC name is methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate
PubChem CID46228594
Molecular FormulaC25H31NO9
Molecular Weight489.52 g/mol
Exact Mass489.20
IUPAC Namemethyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213
InChIInChI=1S/C25H31NO9/c1-10(2)23-18(34-23)19-24(35-19)15-6-5-12-14(9-31-21(12)29)13(15)7-16-25(24,33-16)22(23)32-17(27)8-26-11(3)20(28)30-4/h10-11,13,15-16,18-19,22,26H,5-9H2,1-4H3/t11-,13-,15-,16-,18-,19-,22+,23-,24-,25+/m0/s1
InChIKeyYLBZXBYCYUXQDO-PWXDWAQISA-N
XLogP0.41
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate (CID 46228594) is methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate is COC(=O)[C@H](C)NCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213.
What is the InChIKey of methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate?
The InChIKey is YLBZXBYCYUXQDO-PWXDWAQISA-N. The full InChI is InChI=1S/C25H31NO9/c1-10(2)23-18(34-23)19-24(35-19)15-6-5-12-14(9-31-21(12)29)13(15)7-16-25(24,33-16)22(23)32-17(27)8-26-11(3)20(28)30-4/h10-11,13,15-16,18-19,22,26H,5-9H2,1-4H3/t11-,13-,15-,16-,18-,19-,22+,23-,24-,25+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate?
methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate has a molecular weight of 489.52 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-oxo-2-[[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]ethyl]amino]propanoate is sourced from PubChem (CID 46228594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).