(3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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

C58H55N7O9 — CID 6730496

IUPAC(3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C58H55N7O9/c1-37(39-15-5-2-6-16-39)61-57(71)64-46-28-23-38(14-13-29-60-56(59)70)36-45(46)58(55(64)69)48(53(67)62-42-24-26-43(27-25-42)63-30-33-72-34-31-63)50-54(68)74-51(41-19-9-4-10-20-41)49(40-17-7-3-8-18-40)65(50)52(58)44-21-11-12-22-47(44)73-35-32-66/h2-12,15-28,36-37,48-52,66H,29-35H2,1H3,(H,61,71)(H,62,67)(H3,59,60,70)/t37-,48-,49-,50-,51+,52+,58-/m1/s1
InChIKeyKDAMSFZQDUQCJL-LDUMFBIMSA-N
MW994.12 g/mol
LogP6.69
Rot. Bonds12

About (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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 6730496) has the molecular formula C58H55N7O9 and a molecular weight of 994.12 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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 CID6730496
Molecular FormulaC58H55N7O9
Molecular Weight994.12 g/mol
Exact Mass993.41
IUPAC Name(3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C58H55N7O9/c1-37(39-15-5-2-6-16-39)61-57(71)64-46-28-23-38(14-13-29-60-56(59)70)36-45(46)58(55(64)69)48(53(67)62-42-24-26-43(27-25-42)63-30-33-72-34-31-63)50-54(68)74-51(41-19-9-4-10-20-41)49(40-17-7-3-8-18-40)65(50)52(58)44-21-11-12-22-47(44)73-35-32-66/h2-12,15-28,36-37,48-52,66H,29-35H2,1H3,(H,61,71)(H,62,67)(H3,59,60,70)/t37-,48-,49-,50-,51+,52+,58-/m1/s1
InChIKeyKDAMSFZQDUQCJL-LDUMFBIMSA-N
XLogP6.69
TPSA205.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.12
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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 6730496) is (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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 KDAMSFZQDUQCJL-LDUMFBIMSA-N. The full InChI is InChI=1S/C58H55N7O9/c1-37(39-15-5-2-6-16-39)61-57(71)64-46-28-23-38(14-13-29-60-56(59)70)36-45(46)58(55(64)69)48(53(67)62-42-24-26-43(27-25-42)63-30-33-72-34-31-63)50-54(68)74-51(41-19-9-4-10-20-41)49(40-17-7-3-8-18-40)65(50)52(58)44-21-11-12-22-47(44)73-35-32-66/h2-12,15-28,36-37,48-52,66H,29-35H2,1H3,(H,61,71)(H,62,67)(H3,59,60,70)/t37-,48-,49-,50-,51+,52+,58-/m1/s1.
What are the key properties of (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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 994.12 g/mol, XLogP of 6.69, 12 rotatable bonds, 5 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-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-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 6730496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).