methyl 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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

C53H49N7O10S — CID 5241103

About methyl 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 5241103) has the molecular formula C53H49N7O10S and a molecular weight of 976.08 g/mol. Its IUPAC name is methyl 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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: 5241103
• Molecular Formula: C53H49N7O10S
• Molecular Weight: 976.08 g/mol
• Exact Mass: 975.33
• IUPAC Name: methyl 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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(NC(=O)N1C(=O)C2(c3cc(C#CCNC(N)=O)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO)C(C)C
• InChI: InChI=1S/C53H49N7O10S/c1-30(2)41(47(63)68-3)57-52(67)59-37-25-24-31(15-14-26-55-50(54)66)29-35(37)53(49(59)65)40(46(62)58-51-56-36-21-11-13-23-39(36)71-51)43-48(64)70-44(33-18-8-5-9-19-33)42(32-16-6-4-7-17-32)60(43)45(53)34-20-10-12-22-38(34)69-28-27-61/h4-13,16-25,29-30,40-45,61H,26-28H2,1-3H3,(H,57,67)(H3,54,55,66)(H,56,58,62)
• InChIKey: QNUZZWWTCIIEFG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 231.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.08
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
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 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 5241103) is methyl 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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(NC(=O)N1C(=O)C2(c3cc(C#CCNC(N)=O)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO)C(C)C.

What is the InChIKey of methyl 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 QNUZZWWTCIIEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N7O10S/c1-30(2)41(47(63)68-3)57-52(67)59-37-25-24-31(15-14-26-55-50(54)66)29-35(37)53(49(59)65)40(46(62)58-51-56-36-21-11-13-23-39(36)71-51)43-48(64)70-44(33-18-8-5-9-19-33)42(32-16-6-4-7-17-32)60(43)45(53)34-20-10-12-22-38(34)69-28-27-61/h4-13,16-25,29-30,40-45,61H,26-28H2,1-3H3,(H,57,67)(H3,54,55,66)(H,56,58,62).

What are the key properties of methyl 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 976.08 g/mol, XLogP of 5.90, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[3-(carbamoylamino)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 5241103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).