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

C59H51N5O11S — CID 6731507

IUPACdimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C)c2ccccc2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1)C(=O)OC
InChIInChI=1S/C59H51N5O11S/c1-35(37-18-7-4-8-19-37)60-58(71)63-45-30-29-36(17-15-26-42(53(67)72-2)54(68)73-3)33-43(45)59(56(63)70)47(52(66)62-57-61-44-27-13-14-28-46(44)76-57)49-55(69)75-50(39-22-11-6-12-23-39)48(38-20-9-5-10-21-38)64(49)51(59)40-24-16-25-41(34-40)74-32-31-65/h4-14,16,18-25,27-30,33-35,42,47-51,65H,26,31-32H2,1-3H3,(H,60,71)(H,61,62,66)/t35-,47+,48+,49+,50-,51-,59+/m1/s1
InChIKeyHHGXJMFPJNCPFH-BKEPXTNPSA-N
MW1038.15 g/mol
LogP8.15
Rot. Bonds13

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

dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 6731507) has the molecular formula C59H51N5O11S and a molecular weight of 1038.15 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
PubChem CID6731507
Molecular FormulaC59H51N5O11S
Molecular Weight1038.15 g/mol
Exact Mass1037.33
IUPAC Namedimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C)c2ccccc2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1)C(=O)OC
InChIInChI=1S/C59H51N5O11S/c1-35(37-18-7-4-8-19-37)60-58(71)63-45-30-29-36(17-15-26-42(53(67)72-2)54(68)73-3)33-43(45)59(56(63)70)47(52(66)62-57-61-44-27-13-14-28-46(44)76-57)49-55(69)75-50(39-22-11-6-12-23-39)48(38-20-9-5-10-21-38)64(49)51(59)40-24-16-25-41(34-40)74-32-31-65/h4-14,16,18-25,27-30,33-35,42,47-51,65H,26,31-32H2,1-3H3,(H,60,71)(H,61,62,66)/t35-,47+,48+,49+,50-,51-,59+/m1/s1
InChIKeyHHGXJMFPJNCPFH-BKEPXTNPSA-N
XLogP8.15
TPSA203.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.15
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 6731507) is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C)c2ccccc2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The InChIKey is HHGXJMFPJNCPFH-BKEPXTNPSA-N. The full InChI is InChI=1S/C59H51N5O11S/c1-35(37-18-7-4-8-19-37)60-58(71)63-45-30-29-36(17-15-26-42(53(67)72-2)54(68)73-3)33-43(45)59(56(63)70)47(52(66)62-57-61-44-27-13-14-28-46(44)76-57)49-55(69)75-50(39-22-11-6-12-23-39)48(38-20-9-5-10-21-38)64(49)51(59)40-24-16-25-41(34-40)74-32-31-65/h4-14,16,18-25,27-30,33-35,42,47-51,65H,26,31-32H2,1-3H3,(H,60,71)(H,61,62,66)/t35-,47+,48+,49+,50-,51-,59+/m1/s1.
What are the key properties of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate has a molecular weight of 1038.15 g/mol, XLogP of 8.15, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6731507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).