2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C127H115N11O27 — CID 159016248

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 159016248) has the molecular formula C127H115N11O27 and a molecular weight of 2227.37 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 159016248
• Molecular Formula: C127H115N11O27
• Molecular Weight: 2227.37 g/mol
• Exact Mass: 2225.80
• IUPAC Name: 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1.COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1.COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1
• InChI: InChI=1S/C45H41N3O9.C41H37N5O9.C41H37N3O9/c1-55-25-26-56-44(54)47-34-20-12-11-19-33(34)45(43(47)53)36(41(51)46-27-35(50)28-13-5-2-6-14-28)38-42(52)57-39(30-17-9-4-10-18-30)37(29-15-7-3-8-16-29)48(38)40(45)31-21-23-32(49)24-22-31;1-53-21-22-54-40(52)45-30-19-14-24(9-8-20-44-39(43)51)23-29(30)41(38(45)50)31(36(42)48)33-37(49)55-34(26-12-6-3-7-13-26)32(25-10-4-2-5-11-25)46(33)35(41)27-15-17-28(47)18-16-27;1-51-22-23-52-40(50)43-31-20-15-25(10-8-9-21-45)24-30(31)41(39(43)49)32(37(42)47)34-38(48)53-35(27-13-6-3-7-14-27)33(26-11-4-2-5-12-26)44(34)36(41)28-16-18-29(46)19-17-28/h2-24,35-40,49-50H,25-27H2,1H3,(H,46,51);2-7,10-19,23,31-35,47H,20-22H2,1H3,(H2,42,48)(H3,43,44,51);2-7,11-20,24,32-36,45-46H,9,21-23H2,1H3,(H2,42,47)/t35-,36-,37-,38-,39+,40+,45-;31-,32-,33-,34+,35+,41-;32-,33-,34-,35+,36+,41-/m000/s1
• InChIKey: JTCXOFLNSAMUEV-OTHWNEBLSA-N
• XLogP: 13.10
• TPSA: 527.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2227.37
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 159016248) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1.COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1.COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1.

What is the InChIKey of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is JTCXOFLNSAMUEV-OTHWNEBLSA-N. The full InChI is InChI=1S/C45H41N3O9.C41H37N5O9.C41H37N3O9/c1-55-25-26-56-44(54)47-34-20-12-11-19-33(34)45(43(47)53)36(41(51)46-27-35(50)28-13-5-2-6-14-28)38-42(52)57-39(30-17-9-4-10-18-30)37(29-15-7-3-8-16-29)48(38)40(45)31-21-23-32(49)24-22-31;1-53-21-22-54-40(52)45-30-19-14-24(9-8-20-44-39(43)51)23-29(30)41(38(45)50)31(36(42)48)33-37(49)55-34(26-12-6-3-7-13-26)32(25-10-4-2-5-11-25)46(33)35(41)27-15-17-28(47)18-16-27;1-51-22-23-52-40(50)43-31-20-15-25(10-8-9-21-45)24-30(31)41(39(43)49)32(37(42)47)34-38(48)53-35(27-13-6-3-7-14-27)33(26-11-4-2-5-12-26)44(34)36(41)28-16-18-29(46)19-17-28/h2-24,35-40,49-50H,25-27H2,1H3,(H,46,51);2-7,10-19,23,31-35,47H,20-22H2,1H3,(H2,42,48)(H3,43,44,51);2-7,11-20,24,32-36,45-46H,9,21-23H2,1H3,(H2,42,47)/t35-,36-,37-,38-,39+,40+,45-;31-,32-,33-,34+,35+,41-;32-,33-,34-,35+,36+,41-/m000/s1.

What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 2227.37 g/mol, XLogP of 13.10, 26 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate;2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 159016248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).