(3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C58H55N5O7 — CID 6730331

IUPAC(3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(C#CCN(C)Cc3ccccc3)cc12
InChIInChI=1S/C58H55N5O7/c1-4-32-59-54(65)49-51-55(66)70-52(44-26-15-8-16-27-44)50(43-24-13-7-14-25-43)63(51)53(45-28-17-29-46(37-45)69-35-34-64)58(49)47-36-40(21-18-33-61(3)38-41-19-9-5-10-20-41)30-31-48(47)62(56(58)67)57(68)60-39(2)42-22-11-6-12-23-42/h4-17,19-20,22-31,36-37,39,49-53,64H,1,32-35,38H2,2-3H3,(H,59,65)(H,60,68)/t39-,49-,50-,51-,52+,53+,58-/m1/s1
InChIKeyVTWIZNWQUSZPLI-MYJCCBDKSA-N
MW934.11 g/mol
LogP7.98
Rot. Bonds14

About (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 6730331) has the molecular formula C58H55N5O7 and a molecular weight of 934.11 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
PubChem CID6730331
Molecular FormulaC58H55N5O7
Molecular Weight934.11 g/mol
Exact Mass933.41
IUPAC Name(3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(C#CCN(C)Cc3ccccc3)cc12
InChIInChI=1S/C58H55N5O7/c1-4-32-59-54(65)49-51-55(66)70-52(44-26-15-8-16-27-44)50(43-24-13-7-14-25-43)63(51)53(45-28-17-29-46(37-45)69-35-34-64)58(49)47-36-40(21-18-33-61(3)38-41-19-9-5-10-20-41)30-31-48(47)62(56(58)67)57(68)60-39(2)42-22-11-6-12-23-42/h4-17,19-20,22-31,36-37,39,49-53,64H,1,32-35,38H2,2-3H3,(H,59,65)(H,60,68)/t39-,49-,50-,51-,52+,53+,58-/m1/s1
InChIKeyVTWIZNWQUSZPLI-MYJCCBDKSA-N
XLogP7.98
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.11
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 6730331) is (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(C#CCN(C)Cc3ccccc3)cc12.
What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The InChIKey is VTWIZNWQUSZPLI-MYJCCBDKSA-N. The full InChI is InChI=1S/C58H55N5O7/c1-4-32-59-54(65)49-51-55(66)70-52(44-26-15-8-16-27-44)50(43-24-13-7-14-25-43)63(51)53(45-28-17-29-46(37-45)69-35-34-64)58(49)47-36-40(21-18-33-61(3)38-41-19-9-5-10-20-41)30-31-48(47)62(56(58)67)57(68)60-39(2)42-22-11-6-12-23-42/h4-17,19-20,22-31,36-37,39,49-53,64H,1,32-35,38H2,2-3H3,(H,59,65)(H,60,68)/t39-,49-,50-,51-,52+,53+,58-/m1/s1.
What are the key properties of (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 934.11 g/mol, XLogP of 7.98, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 6730331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).