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

C58H50N8O9S — CID 6731969

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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 6731969) has the molecular formula C58H50N8O9S and a molecular weight of 1035.15 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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: 6731969
• Molecular Formula: C58H50N8O9S
• Molecular Weight: 1035.15 g/mol
• Exact Mass: 1034.34
• IUPAC Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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#CCn4nnc5ccccc54)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)C(C)C
• InChI: InChI=1S/C58H50N8O9S/c1-34(2)47(53(69)73-3)60-57(72)65-42-29-28-35(17-16-30-64-43-25-13-11-23-40(43)62-63-64)33-39(42)58(55(65)71)46(52(68)61-56-59-41-24-12-15-27-45(41)76-56)49-54(70)75-50(37-20-8-5-9-21-37)48(36-18-6-4-7-19-36)66(49)51(58)38-22-10-14-26-44(38)74-32-31-67/h4-15,18-29,33-34,46-51,67H,30-32H2,1-3H3,(H,60,72)(H,59,61,68)/t46-,47-,48-,49-,50+,51+,58-/m0/s1
• InChIKey: CUTNINZYLHOPQI-CIXIHUQASA-N
• XLogP: 7.68
• TPSA: 207.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.15
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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 6731969) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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#CCn4nnc5ccccc54)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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 CUTNINZYLHOPQI-CIXIHUQASA-N. The full InChI is InChI=1S/C58H50N8O9S/c1-34(2)47(53(69)73-3)60-57(72)65-42-29-28-35(17-16-30-64-43-25-13-11-23-40(43)62-63-64)33-39(42)58(55(65)71)46(52(68)61-56-59-41-24-12-15-27-45(41)76-56)49-54(70)75-50(37-20-8-5-9-21-37)48(36-18-6-4-7-19-36)66(49)51(58)38-22-10-14-26-44(38)74-32-31-67/h4-15,18-29,33-34,46-51,67H,30-32H2,1-3H3,(H,60,72)(H,59,61,68)/t46-,47-,48-,49-,50+,51+,58-/m0/s1.

What are the key properties of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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 1035.15 g/mol, XLogP of 7.68, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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 6731969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).