methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

C58H51N5O10S — CID 6730156

About methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (PubChem CID 6730156) has the molecular formula C58H51N5O10S and a molecular weight of 1010.14 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 6730156
• Molecular Formula: C58H51N5O10S
• Molecular Weight: 1010.14 g/mol
• Exact Mass: 1009.34
• IUPAC Name: methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1nc2ccccc2s1)C(C)C
• InChI: InChI=1S/C58H51N5O10S/c1-34(2)47(53(66)71-4)60-57(69)62-44-29-26-36(23-22-35-24-27-40(70-3)28-25-35)32-42(44)58(55(62)68)46(52(65)61-56-59-43-20-11-12-21-45(43)74-56)49-54(67)73-50(38-16-9-6-10-17-38)48(37-14-7-5-8-15-37)63(49)51(58)39-18-13-19-41(33-39)72-31-30-64/h5-21,24-29,32-34,46-51,64H,30-31H2,1-4H3,(H,60,69)(H,59,61,65)/t46-,47+,48-,49-,50+,51+,58-/m1/s1
• InChIKey: XILCAXRHRNNLHM-ZHGKBLDWSA-N
• XLogP: 8.29
• TPSA: 185.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.14
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (CID 6730156) is methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1nc2ccccc2s1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The InChIKey is XILCAXRHRNNLHM-ZHGKBLDWSA-N. The full InChI is InChI=1S/C58H51N5O10S/c1-34(2)47(53(66)71-4)60-57(69)62-44-29-26-36(23-22-35-24-27-40(70-3)28-25-35)32-42(44)58(55(62)68)46(52(65)61-56-59-43-20-11-12-21-45(43)74-56)49-54(67)73-50(38-16-9-6-10-17-38)48(37-14-7-5-8-15-37)63(49)51(58)39-18-13-19-41(33-39)72-31-30-64/h5-21,24-29,32-34,46-51,64H,30-31H2,1-4H3,(H,60,69)(H,59,61,65)/t46-,47+,48-,49-,50+,51+,58-/m1/s1.

What are the key properties of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate has a molecular weight of 1010.14 g/mol, XLogP of 8.29, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6730156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).