[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23927324) has the molecular formula C29H43BrN4O8 and a molecular weight of 655.59 g/mol. Its IUPAC name is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23927324
Molecular Formula	C29H43BrN4O8
Molecular Weight	655.59 g/mol
Exact Mass	654.23
IUPAC Name	[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCC(=O)NC[C@@H](C)OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)CCN2CCOCC2)N(CCO)C(=O)[C@@H]13
InChI	InChI=1S/C29H43BrN4O8/c1-4-6-7-21(36)31-18-19(3)41-28(39)22-23-26(37)34(11-14-35)25(29(23)17-20(30)24(22)42-29)27(38)33(8-5-2)10-9-32-12-15-40-16-13-32/h4-5,19-20,22-25,35H,1-2,6-18H2,3H3,(H,31,36)/t19-,20?,22+,23-,24+,25+,29-/m1/s1
InChIKey	PFCKWKILZMIVDJ-ROSKUVNNSA-N
XLogP	0.09
TPSA	137.95 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23927324) is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@@H](C)OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)CCN2CCOCC2)N(CCO)C(=O)[C@@H]13.

What is the InChIKey of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is PFCKWKILZMIVDJ-ROSKUVNNSA-N. The full InChI is InChI=1S/C29H43BrN4O8/c1-4-6-7-21(36)31-18-19(3)41-28(39)22-23-26(37)34(11-14-35)25(29(23)17-20(30)24(22)42-29)27(38)33(8-5-2)10-9-32-12-15-40-16-13-32/h4-5,19-20,22-25,35H,1-2,6-18H2,3H3,(H,31,36)/t19-,20?,22+,23-,24+,25+,29-/m1/s1.

What are the key properties of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 655.59 g/mol, XLogP of 0.09, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23927324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).