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

C37H52BrN3O7 — CID 23899471

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

[(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23899471) has the molecular formula C37H52BrN3O7 and a molecular weight of 730.74 g/mol. Its IUPAC name is [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(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: [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23899471
• Molecular Formula: C37H52BrN3O7
• Molecular Weight: 730.74 g/mol
• Exact Mass: 729.30
• IUPAC Name: [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(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](C(=O)N(CC=C)CCCCC)N(CCCCCCO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C37H52BrN3O7/c1-4-7-14-21-40(20-6-3)36(46)33-37-24-27(38)32(48-37)30(31(37)35(45)41(33)22-15-9-10-16-23-42)34(44)39-28(26-17-12-11-13-18-26)25-47-29(43)19-8-5-2/h5-6,11-13,17-18,27-28,30-33,42H,2-4,7-10,14-16,19-25H2,1H3,(H,39,44)/t27?,28-,30+,31-,32+,33+,37-/m1/s1
• InChIKey: IQMAGONCUHEYJM-CIXJHXLRSA-N
• XLogP: 4.86
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	4.86
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(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 [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23899471) is [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(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 [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(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 [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(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](C(=O)N(CC=C)CCCCC)N(CCCCCCO)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(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 IQMAGONCUHEYJM-CIXJHXLRSA-N. The full InChI is InChI=1S/C37H52BrN3O7/c1-4-7-14-21-40(20-6-3)36(46)33-37-24-27(38)32(48-37)30(31(37)35(45)41(33)22-15-9-10-16-23-42)34(44)39-28(26-17-12-11-13-18-26)25-47-29(43)19-8-5-2/h5-6,11-13,17-18,27-28,30-33,42H,2-4,7-10,14-16,19-25H2,1H3,(H,39,44)/t27?,28-,30+,31-,32+,33+,37-/m1/s1.

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

[(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(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 730.74 g/mol, XLogP of 4.86, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(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 23899471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).