[(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate

C32H30N2O8 — CID 52944780

IUPAC[(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H]2C=CC(=O)N3C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@H]23)c1
InChIInChI=1S/C32H30N2O8/c1-40-23-14-8-13-22(17-23)31(38)42-26-15-16-27(35)34-19-24(18-25(26)34)41-32(39)29(36)28(20-9-4-2-5-10-20)33-30(37)21-11-6-3-7-12-21/h2-17,24-26,28-29,36H,18-19H2,1H3,(H,33,37)/t24-,25+,26-,28-,29+/m0/s1
InChIKeyMARIUGOIQMFGPP-QYQUYBGJSA-N
MW570.60 g/mol
LogP2.84
Rot. Bonds9

About [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate

[(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate (PubChem CID 52944780) has the molecular formula C32H30N2O8 and a molecular weight of 570.60 g/mol. Its IUPAC name is [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate
PubChem CID52944780
Molecular FormulaC32H30N2O8
Molecular Weight570.60 g/mol
Exact Mass570.20
IUPAC Name[(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H]2C=CC(=O)N3C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@H]23)c1
InChIInChI=1S/C32H30N2O8/c1-40-23-14-8-13-22(17-23)31(38)42-26-15-16-27(35)34-19-24(18-25(26)34)41-32(39)29(36)28(20-9-4-2-5-10-20)33-30(37)21-11-6-3-7-12-21/h2-17,24-26,28-29,36H,18-19H2,1H3,(H,33,37)/t24-,25+,26-,28-,29+/m0/s1
InChIKeyMARIUGOIQMFGPP-QYQUYBGJSA-N
XLogP2.84
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate?
The IUPAC name of [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate (CID 52944780) is [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate?
The canonical SMILES for [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@H]2C=CC(=O)N3C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@H]23)c1.
What is the InChIKey of [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate?
The InChIKey is MARIUGOIQMFGPP-QYQUYBGJSA-N. The full InChI is InChI=1S/C32H30N2O8/c1-40-23-14-8-13-22(17-23)31(38)42-26-15-16-27(35)34-19-24(18-25(26)34)41-32(39)29(36)28(20-9-4-2-5-10-20)33-30(37)21-11-6-3-7-12-21/h2-17,24-26,28-29,36H,18-19H2,1H3,(H,33,37)/t24-,25+,26-,28-,29+/m0/s1.
What are the key properties of [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate?
[(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate has a molecular weight of 570.60 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8S,8aR)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate is sourced from PubChem (CID 52944780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).