prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate

C45H44IN3O10 — CID 6732786

IUPACprop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate
SMILESC=CCOC(=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(=O)OC)C(C)C)c1ccc(I)cc12
InChIInChI=1S/C45H44IN3O10/c1-5-22-58-40(51)34-37-42(53)59-38(28-15-10-7-11-16-28)36(27-13-8-6-9-14-27)49(37)39(29-17-12-18-31(24-29)57-23-21-50)45(34)32-25-30(46)19-20-33(32)48(43(45)54)44(55)47-35(26(2)3)41(52)56-4/h5-20,24-26,34-39,50H,1,21-23H2,2-4H3,(H,47,55)/t34-,35-,36-,37-,38+,39+,45-/m0/s1
InChIKeyIMXICKWNMCXOAY-NUCQNHBKSA-N
MW913.76 g/mol
LogP5.96
Rot. Bonds12

About prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate

prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate (PubChem CID 6732786) has the molecular formula C45H44IN3O10 and a molecular weight of 913.76 g/mol. Its IUPAC name is prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate
PubChem CID6732786
Molecular FormulaC45H44IN3O10
Molecular Weight913.76 g/mol
Exact Mass913.21
IUPAC Nameprop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate
SMILESC=CCOC(=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(=O)OC)C(C)C)c1ccc(I)cc12
InChIInChI=1S/C45H44IN3O10/c1-5-22-58-40(51)34-37-42(53)59-38(28-15-10-7-11-16-28)36(27-13-8-6-9-14-27)49(37)39(29-17-12-18-31(24-29)57-23-21-50)45(34)32-25-30(46)19-20-33(32)48(43(45)54)44(55)47-35(26(2)3)41(52)56-4/h5-20,24-26,34-39,50H,1,21-23H2,2-4H3,(H,47,55)/t34-,35-,36-,37-,38+,39+,45-/m0/s1
InChIKeyIMXICKWNMCXOAY-NUCQNHBKSA-N
XLogP5.96
TPSA161.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.76
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?
The IUPAC name of prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate (CID 6732786) is prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate.
What is the SMILES notation for prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?
The canonical SMILES for prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate is C=CCOC(=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(=O)OC)C(C)C)c1ccc(I)cc12.
What is the InChIKey of prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?
The InChIKey is IMXICKWNMCXOAY-NUCQNHBKSA-N. The full InChI is InChI=1S/C45H44IN3O10/c1-5-22-58-40(51)34-37-42(53)59-38(28-15-10-7-11-16-28)36(27-13-8-6-9-14-27)49(37)39(29-17-12-18-31(24-29)57-23-21-50)45(34)32-25-30(46)19-20-33(32)48(43(45)54)44(55)47-35(26(2)3)41(52)56-4/h5-20,24-26,34-39,50H,1,21-23H2,2-4H3,(H,47,55)/t34-,35-,36-,37-,38+,39+,45-/m0/s1.
What are the key properties of prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?
prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate has a molecular weight of 913.76 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate is sourced from PubChem (CID 6732786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).