[(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23927843) has the molecular formula C36H50BrN3O7 and a molecular weight of 716.71 g/mol. Its IUPAC name is [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
PubChem CID	23927843
Molecular Formula	C36H50BrN3O7
Molecular Weight	716.71 g/mol
Exact Mass	715.28
IUPAC Name	[(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCCCCO)[C@@H]3C(=O)N(CC=C)C(C)CCC)c1ccccc1
InChI	InChI=1S/C36H50BrN3O7/c1-5-8-18-28(42)46-23-27(25-16-11-9-12-17-25)38-33(43)29-30-34(44)40(20-13-10-14-21-41)32(36(30)22-26(37)31(29)47-36)35(45)39(19-7-3)24(4)15-6-2/h5,7,9,11-12,16-17,24,26-27,29-32,41H,1,3,6,8,10,13-15,18-23H2,2,4H3,(H,38,43)/t24?,26?,27-,29+,30-,31+,32+,36-/m0/s1
InChIKey	CMDHSTLWXBYDHA-FBZBZSHTSA-N
XLogP	4.47
TPSA	125.48 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	19
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23927843) is [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCCCCO)[C@@H]3C(=O)N(CC=C)C(C)CCC)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is CMDHSTLWXBYDHA-FBZBZSHTSA-N. The full InChI is InChI=1S/C36H50BrN3O7/c1-5-8-18-28(42)46-23-27(25-16-11-9-12-17-25)38-33(43)29-30-34(44)40(20-13-10-14-21-41)32(36(30)22-26(37)31(29)47-36)35(45)39(19-7-3)24(4)15-6-2/h5,7,9,11-12,16-17,24,26-27,29-32,41H,1,3,6,8,10,13-15,18-23H2,2,4H3,(H,38,43)/t24?,26?,27-,29+,30-,31+,32+,36-/m0/s1.

What are the key properties of [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

[(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 716.71 g/mol, XLogP of 4.47, 19 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,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23927843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).