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

C34H47N3O7 — CID 23814796

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

[(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23814796) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23814796
• Molecular Formula: C34H47N3O7
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.34
• IUPAC Name: [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)CCCC)N(CCCCO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C34H47N3O7/c1-4-7-16-27(39)43-23-25(24-14-10-9-11-15-24)35-31(40)28-26-17-18-34(44-26)29(28)32(41)37(21-12-13-22-38)30(34)33(42)36(19-6-3)20-8-5-2/h4,6,9-11,14-15,25-26,28-30,38H,1,3,5,7-8,12-13,16-23H2,2H3,(H,35,40)/t25-,26-,28+,29+,30-,34+/m0/s1
• InChIKey: XYNZRIKYQXHWKX-UVJPHPQZSA-N
• XLogP: 3.32
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	3.32
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-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The IUPAC name of [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23814796) is [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-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-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)CCCC)N(CCCCO)C(=O)[C@@H]13)c1ccccc1.

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

The InChIKey is XYNZRIKYQXHWKX-UVJPHPQZSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-4-7-16-27(39)43-23-25(24-14-10-9-11-15-24)35-31(40)28-26-17-18-34(44-26)29(28)32(41)37(21-12-13-22-38)30(34)33(42)36(19-6-3)20-8-5-2/h4,6,9-11,14-15,25-26,28-30,38H,1,3,5,7-8,12-13,16-23H2,2H3,(H,35,40)/t25-,26-,28+,29+,30-,34+/m0/s1.

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

[(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 609.76 g/mol, XLogP of 3.32, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23814796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).