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

C53H49N5O10S — CID 6731159

IUPACmethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-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#CCCO)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/C53H49N5O10S/c1-31(2)42(48(62)66-3)55-52(65)57-39-26-21-32(14-12-13-27-59)30-37(39)53(50(57)64)41(47(61)56-51-54-38-19-10-11-20-40(38)69-51)44-49(63)68-45(34-17-8-5-9-18-34)43(33-15-6-4-7-16-33)58(44)46(53)35-22-24-36(25-23-35)67-29-28-60/h4-11,15-26,30-31,41-46,59-60H,13,27-29H2,1-3H3,(H,55,65)(H,54,56,61)/t41-,42-,43-,44-,45+,46+,53-/m0/s1
InChIKeyNKVOLENULSKGAV-SFONRUBQSA-N
MW948.07 g/mol
LogP6.61
Rot. Bonds12

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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 6731159) has the molecular formula C53H49N5O10S and a molecular weight of 948.07 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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 CID6731159
Molecular FormulaC53H49N5O10S
Molecular Weight948.07 g/mol
Exact Mass947.32
IUPAC Namemethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-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#CCCO)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/C53H49N5O10S/c1-31(2)42(48(62)66-3)55-52(65)57-39-26-21-32(14-12-13-27-59)30-37(39)53(50(57)64)41(47(61)56-51-54-38-19-10-11-20-40(38)69-51)44-49(63)68-45(34-17-8-5-9-18-34)43(33-15-6-4-7-16-33)58(44)46(53)35-22-24-36(25-23-35)67-29-28-60/h4-11,15-26,30-31,41-46,59-60H,13,27-29H2,1-3H3,(H,55,65)(H,54,56,61)/t41-,42-,43-,44-,45+,46+,53-/m0/s1
InChIKeyNKVOLENULSKGAV-SFONRUBQSA-N
XLogP6.61
TPSA196.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.07
LogP ≤ 56.61
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'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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 6731159) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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#CCCO)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'-(4-hydroxybut-1-ynyl)-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 NKVOLENULSKGAV-SFONRUBQSA-N. The full InChI is InChI=1S/C53H49N5O10S/c1-31(2)42(48(62)66-3)55-52(65)57-39-26-21-32(14-12-13-27-59)30-37(39)53(50(57)64)41(47(61)56-51-54-38-19-10-11-20-40(38)69-51)44-49(63)68-45(34-17-8-5-9-18-34)43(33-15-6-4-7-16-33)58(44)46(53)35-22-24-36(25-23-35)67-29-28-60/h4-11,15-26,30-31,41-46,59-60H,13,27-29H2,1-3H3,(H,55,65)(H,54,56,61)/t41-,42-,43-,44-,45+,46+,53-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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 948.07 g/mol, XLogP of 6.61, 12 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'-(4-hydroxybut-1-ynyl)-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 6731159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).