[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C41H43BrN6O7 — CID 23785881

About [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23785881) has the molecular formula C41H43BrN6O7 and a molecular weight of 811.73 g/mol. Its IUPAC name is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23785881
• Molecular Formula: C41H43BrN6O7
• Molecular Weight: 811.73 g/mol
• Exact Mass: 810.24
• IUPAC Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)Cn2nnc4ccccc42)N([C@H](CO)c2ccccc2)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C41H43BrN6O7/c1-3-5-20-33(50)43-23-32(27-16-10-7-11-17-27)54-40(53)34-35-38(51)48(31(24-49)26-14-8-6-9-15-26)37(41(35)22-28(42)36(34)55-41)39(52)46(21-4-2)25-47-30-19-13-12-18-29(30)44-45-47/h3-4,6-19,28,31-32,34-37,49H,1-2,5,20-25H2,(H,43,50)/t28?,31-,32-,34+,35-,36+,37+,41-/m1/s1
• InChIKey: NAJNPJCRVZJRCX-ZGUOCLRDSA-N
• XLogP: 4.25
• TPSA: 156.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	811.73
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23785881) is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)Cn2nnc4ccccc42)N([C@H](CO)c2ccccc2)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is NAJNPJCRVZJRCX-ZGUOCLRDSA-N. The full InChI is InChI=1S/C41H43BrN6O7/c1-3-5-20-33(50)43-23-32(27-16-10-7-11-17-27)54-40(53)34-35-38(51)48(31(24-49)26-14-8-6-9-15-26)37(41(35)22-28(42)36(34)55-41)39(52)46(21-4-2)25-47-30-19-13-12-18-29(30)44-45-47/h3-4,6-19,28,31-32,34-37,49H,1-2,5,20-25H2,(H,43,50)/t28?,31-,32-,34+,35-,36+,37+,41-/m1/s1.

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

[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 811.73 g/mol, XLogP of 4.25, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23785881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).