[(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate

C28H36N2O9 — CID 10098911

IUPAC[(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]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](C=C(C)C)NC(=O)OC(C)(C)C)C[C@H]23)c1
InChIInChI=1S/C28H36N2O9/c1-16(2)12-20(29-27(35)39-28(3,4)5)24(32)26(34)37-19-14-21-22(10-11-23(31)30(21)15-19)38-25(33)17-8-7-9-18(13-17)36-6/h7-13,19-22,24,32H,14-15H2,1-6H3,(H,29,35)/t19-,20-,21+,22-,24+/m0/s1
InChIKeyHOMTUYSWHVRGFX-QMDPOKHVSA-N
MW544.60 g/mol
LogP2.52
Rot. Bonds8

About [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate

[(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate (PubChem CID 10098911) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate
PubChem CID10098911
Molecular FormulaC28H36N2O9
Molecular Weight544.60 g/mol
Exact Mass544.24
IUPAC Name[(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]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](C=C(C)C)NC(=O)OC(C)(C)C)C[C@H]23)c1
InChIInChI=1S/C28H36N2O9/c1-16(2)12-20(29-27(35)39-28(3,4)5)24(32)26(34)37-19-14-21-22(10-11-23(31)30(21)15-19)38-25(33)17-8-7-9-18(13-17)36-6/h7-13,19-22,24,32H,14-15H2,1-6H3,(H,29,35)/t19-,20-,21+,22-,24+/m0/s1
InChIKeyHOMTUYSWHVRGFX-QMDPOKHVSA-N
XLogP2.52
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate with MolForge

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Related Compounds

[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-methoxybenzoate
CID 4188919
(4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone
CID 10480947
(4S,9R,11S,14R,15S,20Z)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone
CID 52946305
[(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate
CID 44343734
(4S,9R,11S,14R,15S)-14-hydroxy-15-(2-methylpropyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,22(26),23-tetraene-2,7,13,17-tetrone
CID 44343782
[(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
N-{3-[trans-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl}-3-methoxybenzamide
CID 91778813
tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate
CID 154708935
Ethyl 3-[3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-hydroxypropoxy]benzoate;oxalic acid
CID 16246906
[(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate
CID 58357072
[(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate
CID 59947802
(2S)-3-[methyl-[3-[[(2S,4S)-4-methyl-1-prop-2-enoxycarbonylpyrrolidin-2-yl]methoxy]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68168293

Frequently Asked Questions

What is the IUPAC name of [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate?
The IUPAC name of [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate (CID 10098911) is [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]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)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate?
The canonical SMILES for [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]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](C=C(C)C)NC(=O)OC(C)(C)C)C[C@H]23)c1.
What is the InChIKey of [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate?
The InChIKey is HOMTUYSWHVRGFX-QMDPOKHVSA-N. The full InChI is InChI=1S/C28H36N2O9/c1-16(2)12-20(29-27(35)39-28(3,4)5)24(32)26(34)37-19-14-21-22(10-11-23(31)30(21)15-19)38-25(33)17-8-7-9-18(13-17)36-6/h7-13,19-22,24,32H,14-15H2,1-6H3,(H,29,35)/t19-,20-,21+,22-,24+/m0/s1.
What are the key properties of [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate?
[(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate has a molecular weight of 544.60 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8S,8aR)-2-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-8-yl] 3-methoxybenzoate is sourced from PubChem (CID 10098911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).