[(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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

C37H53N3O7 — CID 23756916

About [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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

[(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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 23756916) has the molecular formula C37H53N3O7 and a molecular weight of 651.85 g/mol. Its IUPAC name is [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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: [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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: 23756916
• Molecular Formula: C37H53N3O7
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.39
• IUPAC Name: [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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(CCCCCCO)[C@H](C(=O)N(CC=C)CCCCC)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C37H53N3O7/c1-4-7-14-23-39(22-6-3)36(45)33-37-21-20-29(47-37)31(32(37)35(44)40(33)24-15-9-10-16-25-41)34(43)38-28(27-17-12-11-13-18-27)26-46-30(42)19-8-5-2/h5-6,11-13,17-18,28-29,31-33,41H,2-4,7-10,14-16,19-26H2,1H3,(H,38,43)/t28-,29-,31+,32+,33-,37+/m1/s1
• InChIKey: PQRQGURBNVOJAB-UTWWUWBZSA-N
• XLogP: 4.49
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	4.49
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 [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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 [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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 23756916) is [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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 [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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 [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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(CCCCCCO)[C@H](C(=O)N(CC=C)CCCCC)[C@]23CC[C@H]1O3)c1ccccc1.

What is the InChIKey of [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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 PQRQGURBNVOJAB-UTWWUWBZSA-N. The full InChI is InChI=1S/C37H53N3O7/c1-4-7-14-23-39(22-6-3)36(45)33-37-21-20-29(47-37)31(32(37)35(44)40(33)24-15-9-10-16-25-41)34(43)38-28(27-17-12-11-13-18-27)26-46-30(42)19-8-5-2/h5-6,11-13,17-18,28-29,31-33,41H,2-4,7-10,14-16,19-26H2,1H3,(H,38,43)/t28-,29-,31+,32+,33-,37+/m1/s1.

What are the key properties of [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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?

[(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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 651.85 g/mol, XLogP of 4.49, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-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 23756916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).