[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C37H44ClN3O7 — CID 23814933

About [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23814933) has the molecular formula C37H44ClN3O7 and a molecular weight of 678.23 g/mol. Its IUPAC name is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23814933
• Molecular Formula: C37H44ClN3O7
• Molecular Weight: 678.23 g/mol
• Exact Mass: 677.29
• IUPAC Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(CCO)[C@H](C(=O)N(CC=C)c3c(C)cccc3Cl)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C37H44ClN3O7/c1-6-8-17-28(43)39(5)24(4)32(25-14-10-9-11-15-25)47-36(46)29-27-18-19-37(48-27)30(29)34(44)41(21-22-42)33(37)35(45)40(20-7-2)31-23(3)13-12-16-26(31)38/h6-7,9-16,24,27,29-30,32-33,42H,1-2,8,17-22H2,3-5H3/t24-,27-,29+,30+,32+,33-,37+/m1/s1
• InChIKey: VAULJCZHCJJGDN-VAGGRGPTSA-N
• XLogP: 4.63
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.23
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23814933) is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(CCO)[C@H](C(=O)N(CC=C)c3c(C)cccc3Cl)[C@]23CC[C@H]1O3)c1ccccc1.

What is the InChIKey of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is VAULJCZHCJJGDN-VAGGRGPTSA-N. The full InChI is InChI=1S/C37H44ClN3O7/c1-6-8-17-28(43)39(5)24(4)32(25-14-10-9-11-15-25)47-36(46)29-27-18-19-37(48-27)30(29)34(44)41(21-22-42)33(37)35(45)40(20-7-2)31-23(3)13-12-16-26(31)38/h6-7,9-16,24,27,29-30,32-33,42H,1-2,8,17-22H2,3-5H3/t24-,27-,29+,30+,32+,33-,37+/m1/s1.

What are the key properties of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 678.23 g/mol, XLogP of 4.63, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23814933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).