(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione

C28H36N2O5 — CID 58115062

IUPAC(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione
SMILESCC(=O)[C@@H]1CCCCOc2ccc(cc2)C[C@H](CC(=O)c2ccc[nH]2)C(=O)N[C@@H](C(C)C)C(=O)C1
InChIInChI=1S/C28H36N2O5/c1-18(2)27-26(33)16-21(19(3)31)7-4-5-14-35-23-11-9-20(10-12-23)15-22(28(34)30-27)17-25(32)24-8-6-13-29-24/h6,8-13,18,21-22,27,29H,4-5,7,14-17H2,1-3H3,(H,30,34)/t21-,22-,27+/m1/s1
InChIKeyIRLIAJAWRZBLLO-LOYIFYEOSA-N
MW480.61 g/mol
LogP4.31
Rot. Bonds5

About (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione

(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione (PubChem CID 58115062) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione.

Molecular Properties

Compound Name(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione
PubChem CID58115062
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione
SMILESCC(=O)[C@@H]1CCCCOc2ccc(cc2)C[C@H](CC(=O)c2ccc[nH]2)C(=O)N[C@@H](C(C)C)C(=O)C1
InChIInChI=1S/C28H36N2O5/c1-18(2)27-26(33)16-21(19(3)31)7-4-5-14-35-23-11-9-20(10-12-23)15-22(28(34)30-27)17-25(32)24-8-6-13-29-24/h6,8-13,18,21-22,27,29H,4-5,7,14-17H2,1-3H3,(H,30,34)/t21-,22-,27+/m1/s1
InChIKeyIRLIAJAWRZBLLO-LOYIFYEOSA-N
XLogP4.31
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione with MolForge

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Related Compounds

(7R,10S,13S)-7-acetyl-13-[(4-fluorophenyl)sulfonylmethyl]-10-(2-methylpropyl)-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione;(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione;benzyl 2-[(7R,10S,13R)-7-acetyl-9,12-dioxo-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]acetate;benzyl 2-[(9R,12S,15R)-9-acetyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-13-azabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]acetate;benzyl 2-[(8R,11S,14R)-8-acetyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
CID 158789759
[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-(1H-pyrrole-2-carbonyl)azanium
CID 143658896
2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone
CID 114457367
(7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
CID 160913729
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
CID 66846961
methyl (7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxylate
CID 66847442
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate;hydrochloride
CID 66846960
N-hydroxy-10-methyl-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxamide
CID 138738676
N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide
CID 102363131
N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
CID 54041887
cyclohexyl(1H-pyrrol-2-yl)methanone
CID 13432026
(6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
CID 148736760

Frequently Asked Questions

What is the IUPAC name of (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione?
The IUPAC name of (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione (CID 58115062) is (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione.
What is the SMILES notation for (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione?
The canonical SMILES for (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione is CC(=O)[C@@H]1CCCCOc2ccc(cc2)C[C@H](CC(=O)c2ccc[nH]2)C(=O)N[C@@H](C(C)C)C(=O)C1.
What is the InChIKey of (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione?
The InChIKey is IRLIAJAWRZBLLO-LOYIFYEOSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18(2)27-26(33)16-21(19(3)31)7-4-5-14-35-23-11-9-20(10-12-23)15-22(28(34)30-27)17-25(32)24-8-6-13-29-24/h6,8-13,18,21-22,27,29H,4-5,7,14-17H2,1-3H3,(H,30,34)/t21-,22-,27+/m1/s1.
What are the key properties of (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione?
(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione has a molecular weight of 480.61 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione is sourced from PubChem (CID 58115062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).