(3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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

C59H49N7O7 — CID 6731036

IUPAC(3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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#CCn4nnc5ccccc54)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C59H49N7O7/c1-37(39-18-6-2-7-19-39)61-58(72)65-47-33-28-38(17-16-34-64-48-27-15-14-26-46(48)62-63-64)35-45(47)59(57(65)71)50(55(69)60-36-49(68)40-20-8-3-9-21-40)52-56(70)73-53(42-24-12-5-13-25-42)51(41-22-10-4-11-23-41)66(52)54(59)43-29-31-44(67)32-30-43/h2-15,18-33,35,37,49-54,67-68H,34,36H2,1H3,(H,60,69)(H,61,72)/t37-,49+,50-,51-,52-,53+,54+,59-/m1/s1
InChIKeyTVFJYVDVJJVUMQ-XWSKAACCSA-N
MW968.08 g/mol
LogP8.17
Rot. Bonds10

About (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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

(3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 6731036) has the molecular formula C59H49N7O7 and a molecular weight of 968.08 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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(3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 CID6731036
Molecular FormulaC59H49N7O7
Molecular Weight968.08 g/mol
Exact Mass967.37
IUPAC Name(3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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#CCn4nnc5ccccc54)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C59H49N7O7/c1-37(39-18-6-2-7-19-39)61-58(72)65-47-33-28-38(17-16-34-64-48-27-15-14-26-46(48)62-63-64)35-45(47)59(57(65)71)50(55(69)60-36-49(68)40-20-8-3-9-21-40)52-56(70)73-53(42-24-12-5-13-25-42)51(41-22-10-4-11-23-41)66(52)54(59)43-29-31-44(67)32-30-43/h2-15,18-33,35,37,49-54,67-68H,34,36H2,1H3,(H,60,69)(H,61,72)/t37-,49+,50-,51-,52-,53+,54+,59-/m1/s1
InChIKeyTVFJYVDVJJVUMQ-XWSKAACCSA-N
XLogP8.17
TPSA179.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.08
LogP ≤ 58.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 6731036) is (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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#CCn4nnc5ccccc54)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 TVFJYVDVJJVUMQ-XWSKAACCSA-N. The full InChI is InChI=1S/C59H49N7O7/c1-37(39-18-6-2-7-19-39)61-58(72)65-47-33-28-38(17-16-34-64-48-27-15-14-26-46(48)62-63-64)35-45(47)59(57(65)71)50(55(69)60-36-49(68)40-20-8-3-9-21-40)52-56(70)73-53(42-24-12-5-13-25-42)51(41-22-10-4-11-23-41)66(52)54(59)43-29-31-44(67)32-30-43/h2-15,18-33,35,37,49-54,67-68H,34,36H2,1H3,(H,60,69)(H,61,72)/t37-,49+,50-,51-,52-,53+,54+,59-/m1/s1.
What are the key properties of (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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?
(3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 968.08 g/mol, XLogP of 8.17, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-[(2R)-2-hydroxy-2-phenylethyl]-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 6731036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).