dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate

C57H53N5O13S — CID 6729966

About dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 6729966) has the molecular formula C57H53N5O13S and a molecular weight of 1048.14 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate
• PubChem CID: 6729966
• Molecular Formula: C57H53N5O13S
• Molecular Weight: 1048.14 g/mol
• Exact Mass: 1047.34
• IUPAC Name: dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate
• SMILES: COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)Nc1nc2ccccc2s1)C(=O)OC
• InChI: InChI=1S/C57H53N5O13S/c1-32(2)44(52(67)73-5)59-56(70)61-41-28-23-33(15-14-20-38(50(65)71-3)51(66)72-4)31-39(41)57(54(61)69)43(49(64)60-55-58-40-21-12-13-22-42(40)76-55)46-53(68)75-47(35-18-10-7-11-19-35)45(34-16-8-6-9-17-34)62(46)48(57)36-24-26-37(27-25-36)74-30-29-63/h6-13,16-19,21-28,31-32,38,43-48,63H,20,29-30H2,1-5H3,(H,59,70)(H,58,60,64)/t43-,44+,45-,46-,47+,48+,57-/m1/s1
• InChIKey: ILKVKSMNEOSSCY-ALSPFSHGSA-N
• XLogP: 6.58
• TPSA: 229.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.14
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate?

The IUPAC name of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate (CID 6729966) is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate.

What is the SMILES notation for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate?

The canonical SMILES for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)Nc1nc2ccccc2s1)C(=O)OC.

What is the InChIKey of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate?

The InChIKey is ILKVKSMNEOSSCY-ALSPFSHGSA-N. The full InChI is InChI=1S/C57H53N5O13S/c1-32(2)44(52(67)73-5)59-56(70)61-41-28-23-33(15-14-20-38(50(65)71-3)51(66)72-4)31-39(41)57(54(61)69)43(49(64)60-55-58-40-21-12-13-22-42(40)76-55)46-53(68)75-47(35-18-10-7-11-19-35)45(34-16-8-6-9-17-34)62(46)48(57)36-24-26-37(27-25-36)74-30-29-63/h6-13,16-19,21-28,31-32,38,43-48,63H,20,29-30H2,1-5H3,(H,59,70)(H,58,60,64)/t43-,44+,45-,46-,47+,48+,57-/m1/s1.

What are the key properties of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate?

dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate has a molecular weight of 1048.14 g/mol, XLogP of 6.58, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6729966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).