(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[2-(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

C54H43N5O11S — CID 6731774

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[2-(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'-(4-hydroxybut-1-ynyl)-6-[2-(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 6731774) has the molecular formula C54H43N5O11S and a molecular weight of 970.03 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[2-(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'-(4-hydroxybut-1-ynyl)-6-[2-(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: 6731774
• Molecular Formula: C54H43N5O11S
• Molecular Weight: 970.03 g/mol
• Exact Mass: 969.27
• IUPAC Name: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[2-(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#CCCO)cc31)[C@H]2c1ccccc1OCCO
• InChI: InChI=1S/C54H43N5O11S/c60-28-12-11-13-33-24-27-41-39(31-33)54(51(64)57(41)53(65)69-32-34-22-25-37(26-23-34)59(66)67)44(49(62)56-52-55-40-19-8-10-21-43(40)71-52)46-50(63)70-47(36-16-5-2-6-17-36)45(35-14-3-1-4-15-35)58(46)48(54)38-18-7-9-20-42(38)68-30-29-61/h1-10,14-27,31,44-48,60-61H,12,28-30,32H2,(H,55,56,62)/t44-,45-,46-,47+,48+,54-/m0/s1
• InChIKey: FBPCMCPZCBJWTB-YALXEUMRSA-N
• XLogP: 7.95
• TPSA: 210.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.03
LogP ≤ 5	7.95
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'-(4-hydroxybut-1-ynyl)-6-[2-(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'-(4-hydroxybut-1-ynyl)-6-[2-(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 6731774) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[2-(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'-(4-hydroxybut-1-ynyl)-6-[2-(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'-(4-hydroxybut-1-ynyl)-6-[2-(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#CCCO)cc31)[C@H]2c1ccccc1OCCO.

What is the InChIKey of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[2-(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 FBPCMCPZCBJWTB-YALXEUMRSA-N. The full InChI is InChI=1S/C54H43N5O11S/c60-28-12-11-13-33-24-27-41-39(31-33)54(51(64)57(41)53(65)69-32-34-22-25-37(26-23-34)59(66)67)44(49(62)56-52-55-40-19-8-10-21-43(40)71-52)46-50(63)70-47(36-16-5-2-6-17-36)45(35-14-3-1-4-15-35)58(46)48(54)38-18-7-9-20-42(38)68-30-29-61/h1-10,14-27,31,44-48,60-61H,12,28-30,32H2,(H,55,56,62)/t44-,45-,46-,47+,48+,54-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[2-(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'-(4-hydroxybut-1-ynyl)-6-[2-(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 970.03 g/mol, XLogP of 7.95, 12 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'-(4-hydroxybut-1-ynyl)-6-[2-(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 6731774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).