[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H45N3O8 — CID 23756499

About [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23756499) has the molecular formula C33H45N3O8 and a molecular weight of 611.74 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23756499
• Molecular Formula: C33H45N3O8
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.32
• IUPAC Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)c2ccc(OC)cc2)N([C@@H](CO)C(C)C)C(=O)[C@@H]13
• InChI: InChI=1S/C33H45N3O8/c1-7-9-10-26(38)34-18-21(5)43-32(41)27-25-15-16-33(44-25)28(27)30(39)36(24(19-37)20(3)4)29(33)31(40)35(17-8-2)22-11-13-23(42-6)14-12-22/h7-8,11-14,20-21,24-25,27-29,37H,1-2,9-10,15-19H2,3-6H3,(H,34,38)/t21-,24-,25-,27+,28+,29-,33+/m0/s1
• InChIKey: HRHAGIGBNPYUJT-PKQMJWHOSA-N
• XLogP: 2.62
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23756499) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)c2ccc(OC)cc2)N([C@@H](CO)C(C)C)C(=O)[C@@H]13.

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

The InChIKey is HRHAGIGBNPYUJT-PKQMJWHOSA-N. The full InChI is InChI=1S/C33H45N3O8/c1-7-9-10-26(38)34-18-21(5)43-32(41)27-25-15-16-33(44-25)28(27)30(39)36(24(19-37)20(3)4)29(33)31(40)35(17-8-2)22-11-13-23(42-6)14-12-22/h7-8,11-14,20-21,24-25,27-29,37H,1-2,9-10,15-19H2,3-6H3,(H,34,38)/t21-,24-,25-,27+,28+,29-,33+/m0/s1.

What are the key properties of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 2.62, 15 rotatable bonds, 2 hydrogen bond donors, and 8 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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23756499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).