(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C46H38N6O7S — CID 6729486

About (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729486) has the molecular formula C46H38N6O7S and a molecular weight of 818.91 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

• Compound Name: (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 6729486
• Molecular Formula: C46H38N6O7S
• Molecular Weight: 818.91 g/mol
• Exact Mass: 818.25
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• SMILES: NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1
• InChI: InChI=1S/C46H38N6O7S/c47-44(57)48-22-10-11-27-20-21-33-32(25-27)46(43(56)49-33)36(41(54)51-45-50-34-18-7-8-19-35(34)60-45)38-42(55)59-39(29-14-5-2-6-15-29)37(28-12-3-1-4-13-28)52(38)40(46)30-16-9-17-31(26-30)58-24-23-53/h1-9,12-21,25-26,36-40,53H,22-24H2,(H,49,56)(H3,47,48,57)(H,50,51,54)/t36-,37-,38-,39+,40+,46-/m0/s1
• InChIKey: XCYYVFDARMVZAO-YPLGXPHSSA-N
• XLogP: 5.60
• TPSA: 185.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.91
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729486) is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

What is the SMILES notation for (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is XCYYVFDARMVZAO-YPLGXPHSSA-N. The full InChI is InChI=1S/C46H38N6O7S/c47-44(57)48-22-10-11-27-20-21-33-32(25-27)46(43(56)49-33)36(41(54)51-45-50-34-18-7-8-19-35(34)60-45)38-42(55)59-39(29-14-5-2-6-15-29)37(28-12-3-1-4-13-28)52(38)40(46)30-16-9-17-31(26-30)58-24-23-53/h1-9,12-21,25-26,36-40,53H,22-24H2,(H,49,56)(H3,47,48,57)(H,50,51,54)/t36-,37-,38-,39+,40+,46-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 818.91 g/mol, XLogP of 5.60, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).