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

C33H44ClN3O7 — CID 23983509

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23983509) has the molecular formula C33H44ClN3O7 and a molecular weight of 630.18 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23983509
• Molecular Formula: C33H44ClN3O7
• Molecular Weight: 630.18 g/mol
• Exact Mass: 629.29
• IUPAC Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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(CCCCCCO)[C@H](C(=O)N(CC=C)c3ccc(Cl)cc3)[C@]23CC[C@H]1O3
• InChI: InChI=1S/C33H44ClN3O7/c1-4-6-11-26(39)35-21-22(3)43-32(42)27-25-16-17-33(44-25)28(27)30(40)37(19-9-7-8-10-20-38)29(33)31(41)36(18-5-2)24-14-12-23(34)13-15-24/h4-5,12-15,22,25,27-29,38H,1-2,6-11,16-21H2,3H3,(H,35,39)/t22-,25+,27-,28-,29+,33-/m0/s1
• InChIKey: BAJGJRYMZTXMKN-RVRFZCNOSA-N
• XLogP: 3.80
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.18
LogP ≤ 5	3.80
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)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23983509) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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(CCCCCCO)[C@H](C(=O)N(CC=C)c3ccc(Cl)cc3)[C@]23CC[C@H]1O3.

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

The InChIKey is BAJGJRYMZTXMKN-RVRFZCNOSA-N. The full InChI is InChI=1S/C33H44ClN3O7/c1-4-6-11-26(39)35-21-22(3)43-32(42)27-25-16-17-33(44-25)28(27)30(40)37(19-9-7-8-10-20-38)29(33)31(41)36(18-5-2)24-14-12-23(34)13-15-24/h4-5,12-15,22,25,27-29,38H,1-2,6-11,16-21H2,3H3,(H,35,39)/t22-,25+,27-,28-,29+,33-/m0/s1.

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 630.18 g/mol, XLogP of 3.80, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23983509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).