(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C59H51N5O11S — CID 6731545

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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 6731545) has the molecular formula C59H51N5O11S and a molecular weight of 1038.15 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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: 6731545
• Molecular Formula: C59H51N5O11S
• Molecular Weight: 1038.15 g/mol
• Exact Mass: 1037.33
• IUPAC Name: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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: O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)Nc1nc3ccccc3s1)[C@]1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1cccc(OCCO)c1
• InChI: InChI=1S/C59H51N5O11S/c65-32-33-73-43-19-13-18-41(35-43)52-59(44-34-37(28-31-58(70)29-11-1-2-12-30-58)24-27-46(44)62(55(59)68)57(69)74-36-38-22-25-42(26-23-38)64(71)72)48(53(66)61-56-60-45-20-9-10-21-47(45)76-56)50-54(67)75-51(40-16-7-4-8-17-40)49(63(50)52)39-14-5-3-6-15-39/h3-10,13-27,34-35,48-52,65,70H,1-2,11-12,29-30,32-33,36H2,(H,60,61,66)/t48-,49-,50-,51+,52+,59-/m0/s1
• InChIKey: KAVZRJJJBGLQDT-OOINWRNTSA-N
• XLogP: 9.65
• TPSA: 210.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.15
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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 (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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 6731545) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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 (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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 (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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 O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)Nc1nc3ccccc3s1)[C@]1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1cccc(OCCO)c1.

What is the InChIKey of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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 KAVZRJJJBGLQDT-OOINWRNTSA-N. The full InChI is InChI=1S/C59H51N5O11S/c65-32-33-73-43-19-13-18-41(35-43)52-59(44-34-37(28-31-58(70)29-11-1-2-12-30-58)24-27-46(44)62(55(59)68)57(69)74-36-38-22-25-42(26-23-38)64(71)72)48(53(66)61-56-60-45-20-9-10-21-47(45)76-56)50-54(67)75-51(40-16-7-4-8-17-40)49(63(50)52)39-14-5-3-6-15-39/h3-10,13-27,34-35,48-52,65,70H,1-2,11-12,29-30,32-33,36H2,(H,60,61,66)/t48-,49-,50-,51+,52+,59-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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 1038.15 g/mol, XLogP of 9.65, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-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 6731545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).