[(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

C35H49N3O7 — CID 23756951

About [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23756951) has the molecular formula C35H49N3O7 and a molecular weight of 623.79 g/mol. Its IUPAC name is [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23756951
• Molecular Formula: C35H49N3O7
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.36
• IUPAC Name: [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)[C@H](C(=O)N(CC=C)CCCCC)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C35H49N3O7/c1-4-7-12-21-37(20-6-3)34(43)31-35-19-18-27(45-35)29(30(35)33(42)38(31)22-13-14-23-39)32(41)36-26(25-15-10-9-11-16-25)24-44-28(40)17-8-5-2/h5-6,9-11,15-16,26-27,29-31,39H,2-4,7-8,12-14,17-24H2,1H3,(H,36,41)/t26-,27+,29-,30-,31+,35-/m0/s1
• InChIKey: HAKXLQRHSPYXFZ-FXLZARRYSA-N
• XLogP: 3.71
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	3.71
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)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The IUPAC name of [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23756951) is [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

What is the SMILES notation for [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is C=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)[C@H](C(=O)N(CC=C)CCCCC)[C@]23CC[C@H]1O3)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is HAKXLQRHSPYXFZ-FXLZARRYSA-N. The full InChI is InChI=1S/C35H49N3O7/c1-4-7-12-21-37(20-6-3)34(43)31-35-19-18-27(45-35)29(30(35)33(42)38(31)22-13-14-23-39)32(41)36-26(25-15-10-9-11-16-25)24-44-28(40)17-8-5-2/h5-6,9-11,15-16,26-27,29-31,39H,2-4,7-8,12-14,17-24H2,1H3,(H,36,41)/t26-,27+,29-,30-,31+,35-/m0/s1.

What are the key properties of [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

[(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 623.79 g/mol, XLogP of 3.71, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23756951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).