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

C37H44N6O7 — CID 23899395

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23899395) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23899395
• Molecular Formula: C37H44N6O7
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.33
• IUPAC Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)Cn2nnc4ccccc42)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13
• InChI: InChI=1S/C37H44N6O7/c1-4-6-16-30(45)38-21-24(3)49-36(48)31-29-17-18-37(50-29)32(31)34(46)43(26(22-44)20-25-12-8-7-9-13-25)33(37)35(47)41(19-5-2)23-42-28-15-11-10-14-27(28)39-40-42/h4-5,7-15,24,26,29,31-33,44H,1-2,6,16-23H2,3H3,(H,38,45)/t24-,26+,29-,31+,32+,33-,37+/m0/s1
• InChIKey: ILMOFYXUKWIVIW-HRPXUFIYSA-N
• XLogP: 2.40
• TPSA: 156.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23899395) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)Cn2nnc4ccccc42)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13.

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

The InChIKey is ILMOFYXUKWIVIW-HRPXUFIYSA-N. The full InChI is InChI=1S/C37H44N6O7/c1-4-6-16-30(45)38-21-24(3)49-36(48)31-29-17-18-37(50-29)32(31)34(46)43(26(22-44)20-25-12-8-7-9-13-25)33(37)35(47)41(19-5-2)23-42-28-15-11-10-14-27(28)39-40-42/h4-5,7-15,24,26,29,31-33,44H,1-2,6,16-23H2,3H3,(H,38,45)/t24-,26+,29-,31+,32+,33-,37+/m0/s1.

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 684.79 g/mol, XLogP of 2.40, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23899395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).