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

C55H47N7O8S — CID 6731736

IUPAC(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)c1ccccc1
InChIInChI=1S/C55H47N7O8S/c1-33(35-17-5-2-6-18-35)58-54(68)61-41-28-27-34(16-15-29-57-52(56)67)32-39(41)55(51(61)66)44(49(64)60-53-59-40-24-12-14-26-43(40)71-53)46-50(65)70-47(37-21-9-4-10-22-37)45(36-19-7-3-8-20-36)62(46)48(55)38-23-11-13-25-42(38)69-31-30-63/h2-14,17-28,32-33,44-48,63H,29-31H2,1H3,(H,58,68)(H3,56,57,67)(H,59,60,64)/t33-,44+,45+,46+,47-,48-,55+/m1/s1
InChIKeyFOJHTUSXIIYZDV-KSQRGFHKSA-N
MW966.09 g/mol
LogP7.46
Rot. Bonds11

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

(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 6731736) has the molecular formula C55H47N7O8S and a molecular weight of 966.09 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

Compound Name(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
PubChem CID6731736
Molecular FormulaC55H47N7O8S
Molecular Weight966.09 g/mol
Exact Mass965.32
IUPAC Name(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)c1ccccc1
InChIInChI=1S/C55H47N7O8S/c1-33(35-17-5-2-6-18-35)58-54(68)61-41-28-27-34(16-15-29-57-52(56)67)32-39(41)55(51(61)66)44(49(64)60-53-59-40-24-12-14-26-43(40)71-53)46-50(65)70-47(37-21-9-4-10-22-37)45(36-19-7-3-8-20-36)62(46)48(55)38-23-11-13-25-42(38)69-31-30-63/h2-14,17-28,32-33,44-48,63H,29-31H2,1H3,(H,58,68)(H3,56,57,67)(H,59,60,64)/t33-,44+,45+,46+,47-,48-,55+/m1/s1
InChIKeyFOJHTUSXIIYZDV-KSQRGFHKSA-N
XLogP7.46
TPSA205.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.09
LogP ≤ 57.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The IUPAC name of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 6731736) is (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.
What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)c1ccccc1.
What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The InChIKey is FOJHTUSXIIYZDV-KSQRGFHKSA-N. The full InChI is InChI=1S/C55H47N7O8S/c1-33(35-17-5-2-6-18-35)58-54(68)61-41-28-27-34(16-15-29-57-52(56)67)32-39(41)55(51(61)66)44(49(64)60-53-59-40-24-12-14-26-43(40)71-53)46-50(65)70-47(37-21-9-4-10-22-37)45(36-19-7-3-8-20-36)62(46)48(55)38-23-11-13-25-42(38)69-31-30-63/h2-14,17-28,32-33,44-48,63H,29-31H2,1H3,(H,58,68)(H3,56,57,67)(H,59,60,64)/t33-,44+,45+,46+,47-,48-,55+/m1/s1.
What are the key properties of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 966.09 g/mol, XLogP of 7.46, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 6731736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).