[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C35H49N3O7 — CID 23814698

About [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23814698) has the molecular formula C35H49N3O7 and a molecular weight of 623.79 g/mol. Its IUPAC name is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23814698
• Molecular Formula: C35H49N3O7
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.36
• IUPAC Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)(C)C)N([C@@H](CO)C(C)C)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C35H49N3O7/c1-8-10-16-27(40)36-20-26(23-14-12-11-13-15-23)44-33(43)28-25-17-18-35(45-25)29(28)31(41)38(24(21-39)22(3)4)30(35)32(42)37(19-9-2)34(5,6)7/h8-9,11-15,22,24-26,28-30,39H,1-2,10,16-21H2,3-7H3,(H,36,40)/t24-,25-,26+,28+,29+,30-,35+/m0/s1
• InChIKey: HZVDMEOXWTVYSL-IEDVNKHPSA-N
• XLogP: 3.56
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23814698) is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)(C)C)N([C@@H](CO)C(C)C)C(=O)[C@@H]13)c1ccccc1.

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

The InChIKey is HZVDMEOXWTVYSL-IEDVNKHPSA-N. The full InChI is InChI=1S/C35H49N3O7/c1-8-10-16-27(40)36-20-26(23-14-12-11-13-15-23)44-33(43)28-25-17-18-35(45-25)29(28)31(41)38(24(21-39)22(3)4)30(35)32(42)37(19-9-2)34(5,6)7/h8-9,11-15,22,24-26,28-30,39H,1-2,10,16-21H2,3-7H3,(H,36,40)/t24-,25-,26+,28+,29+,30-,35+/m0/s1.

What are the key properties of [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 623.79 g/mol, XLogP of 3.56, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23814698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).