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

C29H45N3O7 — CID 25084427

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

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25084427) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25084427
• Molecular Formula: C29H45N3O7
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.33
• IUPAC Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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)C(C)CCC)N([C@H](C)CO)C(=O)[C@@H]13
• InChI: InChI=1S/C29H45N3O7/c1-7-10-12-22(34)30-16-20(6)38-28(37)23-21-13-14-29(39-21)24(23)26(35)32(19(5)17-33)25(29)27(36)31(15-9-3)18(4)11-8-2/h7,9,18-21,23-25,33H,1,3,8,10-17H2,2,4-6H3,(H,30,34)/t18?,19-,20-,21+,23-,24-,25+,29-/m1/s1
• InChIKey: ADMYNOYLWGYJSV-MFPSHBENSA-N
• XLogP: 1.96
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	1.96
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 [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25084427) is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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)C(C)CCC)N([C@H](C)CO)C(=O)[C@@H]13.

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

The InChIKey is ADMYNOYLWGYJSV-MFPSHBENSA-N. The full InChI is InChI=1S/C29H45N3O7/c1-7-10-12-22(34)30-16-20(6)38-28(37)23-21-13-14-29(39-21)24(23)26(35)32(19(5)17-33)25(29)27(36)31(15-9-3)18(4)11-8-2/h7,9,18-21,23-25,33H,1,3,8,10-17H2,2,4-6H3,(H,30,34)/t18?,19-,20-,21+,23-,24-,25+,29-/m1/s1.

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

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 547.69 g/mol, XLogP of 1.96, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25084427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).