[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

About [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23927824) has the molecular formula C37H44ClN3O7 and a molecular weight of 678.23 g/mol. Its IUPAC name is [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

Compound Name	[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
PubChem CID	23927824
Molecular Formula	C37H44ClN3O7
Molecular Weight	678.23 g/mol
Exact Mass	677.29
IUPAC Name	[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
SMILES	C=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)[C@H](C(=O)N(CC=C)c3ccc(Cl)cc3)[C@]23CC[C@H]1O3)c1ccccc1
InChI	InChI=1S/C37H44ClN3O7/c1-5-7-13-30(43)47-22-27(24-11-9-8-10-12-24)39-34(44)31-29-18-19-37(48-29)32(31)35(45)41(28(21-42)23(3)4)33(37)36(46)40(20-6-2)26-16-14-25(38)15-17-26/h5-6,8-12,14-17,23,27-29,31-33,42H,1-2,7,13,18-22H2,3-4H3,(H,39,44)/t27-,28-,29+,31-,32-,33+,37-/m0/s1
InChIKey	TXQARHMNJONRFX-LHABDKMXSA-N
XLogP	4.62
TPSA	125.48 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.23
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The IUPAC name of [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23927824) is [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

What is the SMILES notation for [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is C=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)[C@H](C(=O)N(CC=C)c3ccc(Cl)cc3)[C@]23CC[C@H]1O3)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is TXQARHMNJONRFX-LHABDKMXSA-N. The full InChI is InChI=1S/C37H44ClN3O7/c1-5-7-13-30(43)47-22-27(24-11-9-8-10-12-24)39-34(44)31-29-18-19-37(48-29)32(31)35(45)41(28(21-42)23(3)4)33(37)36(46)40(20-6-2)26-16-14-25(38)15-17-26/h5-6,8-12,14-17,23,27-29,31-33,42H,1-2,7,13,18-22H2,3-4H3,(H,39,44)/t27-,28-,29+,31-,32-,33+,37-/m0/s1.

What are the key properties of [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 678.23 g/mol, XLogP of 4.62, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23927824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).