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

C32H43N3O7 — CID 23815157

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

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23815157) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23815157
• Molecular Formula: C32H43N3O7
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.31
• IUPAC Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-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]2C(=O)N(CCCCO)[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@]23CC[C@H]1O3
• InChI: InChI=1S/C32H43N3O7/c1-4-6-14-25(37)33-20-22(3)41-31(40)26-24-15-16-32(42-24)27(26)29(38)35(18-10-11-19-36)28(32)30(39)34(17-5-2)21-23-12-8-7-9-13-23/h4-5,7-9,12-13,22,24,26-28,36H,1-2,6,10-11,14-21H2,3H3,(H,33,37)/t22-,24-,26+,27+,28-,32+/m1/s1
• InChIKey: SZXSGTAQZXGREQ-XWFYQFBDSA-N
• XLogP: 2.36
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23815157) is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-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] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-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]2C(=O)N(CCCCO)[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@]23CC[C@H]1O3.

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

The InChIKey is SZXSGTAQZXGREQ-XWFYQFBDSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-4-6-14-25(37)33-20-22(3)41-31(40)26-24-15-16-32(42-24)27(26)29(38)35(18-10-11-19-36)28(32)30(39)34(17-5-2)21-23-12-8-7-9-13-23/h4-5,7-9,12-13,22,24,26-28,36H,1-2,6,10-11,14-21H2,3H3,(H,33,37)/t22-,24-,26+,27+,28-,32+/m1/s1.

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

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 581.71 g/mol, XLogP of 2.36, 16 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] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23815157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).