methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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

C58H57N5O10S — CID 6731238

IUPACmethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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
SMILESCOC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)C(C)C
InChIInChI=1S/C58H57N5O10S/c1-35(2)46(52(66)71-3)60-56(69)62-43-27-22-36(28-31-57(70)29-14-4-5-15-30-57)34-41(43)58(54(62)68)45(51(65)61-55-59-42-20-12-13-21-44(42)74-55)48-53(67)73-49(38-18-10-7-11-19-38)47(37-16-8-6-9-17-37)63(48)50(58)39-23-25-40(26-24-39)72-33-32-64/h6-13,16-27,34-35,45-50,64,70H,4-5,14-15,29-30,32-33H2,1-3H3,(H,60,69)(H,59,61,65)/t45-,46-,47-,48-,49+,50+,58-/m0/s1
InChIKeyLGIBDCBUGLRLEL-BFVZEIQCSA-N
MW1016.19 g/mol
LogP8.32
Rot. Bonds11

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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 6731238) has the molecular formula C58H57N5O10S and a molecular weight of 1016.19 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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 Namemethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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 CID6731238
Molecular FormulaC58H57N5O10S
Molecular Weight1016.19 g/mol
Exact Mass1015.38
IUPAC Namemethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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
SMILESCOC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)C(C)C
InChIInChI=1S/C58H57N5O10S/c1-35(2)46(52(66)71-3)60-56(69)62-43-27-22-36(28-31-57(70)29-14-4-5-15-30-57)34-41(43)58(54(62)68)45(51(65)61-55-59-42-20-12-13-21-44(42)74-55)48-53(67)73-49(38-18-10-7-11-19-38)47(37-16-8-6-9-17-37)63(48)50(58)39-23-25-40(26-24-39)72-33-32-64/h6-13,16-27,34-35,45-50,64,70H,4-5,14-15,29-30,32-33H2,1-3H3,(H,60,69)(H,59,61,65)/t45-,46-,47-,48-,49+,50+,58-/m0/s1
InChIKeyLGIBDCBUGLRLEL-BFVZEIQCSA-N
XLogP8.32
TPSA196.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.19
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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 with MolForge

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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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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 6731238) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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 LGIBDCBUGLRLEL-BFVZEIQCSA-N. The full InChI is InChI=1S/C58H57N5O10S/c1-35(2)46(52(66)71-3)60-56(69)62-43-27-22-36(28-31-57(70)29-14-4-5-15-30-57)34-41(43)58(54(62)68)45(51(65)61-55-59-42-20-12-13-21-44(42)74-55)48-53(67)73-49(38-18-10-7-11-19-38)47(37-16-8-6-9-17-37)63(48)50(58)39-23-25-40(26-24-39)72-33-32-64/h6-13,16-27,34-35,45-50,64,70H,4-5,14-15,29-30,32-33H2,1-3H3,(H,60,69)(H,59,61,65)/t45-,46-,47-,48-,49+,50+,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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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 1016.19 g/mol, XLogP of 8.32, 11 rotatable bonds, 4 hydrogen bond donors, and 13 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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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 6731238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).