[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C36H49N3O7 — CID 23871359

About [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871359) has the molecular formula C36H49N3O7 and a molecular weight of 635.80 g/mol. Its IUPAC name is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23871359
• Molecular Formula: C36H49N3O7
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.36
• IUPAC Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)N[C@@H](C)[C@H](OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C2CCCCC2)N([C@H](C)CO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C36H49N3O7/c1-5-7-18-28(41)37-24(4)31(25-14-10-8-11-15-25)45-35(44)29-27-19-20-36(46-27)30(29)33(42)39(23(3)22-40)32(36)34(43)38(21-6-2)26-16-12-9-13-17-26/h5-6,8,10-11,14-15,23-24,26-27,29-32,40H,1-2,7,9,12-13,16-22H2,3-4H3,(H,37,41)/t23-,24+,27+,29-,30-,31+,32+,36-/m1/s1
• InChIKey: AWPVRYUBBCILFN-NSAKKFAASA-N
• XLogP: 3.84
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	3.84
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 [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871359) is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N[C@@H](C)[C@H](OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C2CCCCC2)N([C@H](C)CO)C(=O)[C@@H]13)c1ccccc1.

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

The InChIKey is AWPVRYUBBCILFN-NSAKKFAASA-N. The full InChI is InChI=1S/C36H49N3O7/c1-5-7-18-28(41)37-24(4)31(25-14-10-8-11-15-25)45-35(44)29-27-19-20-36(46-27)30(29)33(42)39(23(3)22-40)32(36)34(43)38(21-6-2)26-16-12-9-13-17-26/h5-6,8,10-11,14-15,23-24,26-27,29-32,40H,1-2,7,9,12-13,16-22H2,3-4H3,(H,37,41)/t23-,24+,27+,29-,30-,31+,32+,36-/m1/s1.

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

[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 635.80 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).