2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide

C42H38N8O6S — CID 135351186

IUPAC2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide
SMILESCOc1cc2c(cc1OCc1cccc(CC(=O)Nc3cn(C)c(C(=O)Nc4nc5cc(C(=O)Nc6ccccc6)ccc5s4)n3)c1)N=C[C@@H]1CCCCN1C2=O
InChIInChI=1S/C42H38N8O6S/c1-49-23-36(47-38(49)40(53)48-42-45-32-19-27(14-15-35(32)57-42)39(52)44-28-11-4-3-5-12-28)46-37(51)18-25-9-8-10-26(17-25)24-56-34-21-31-30(20-33(34)55-2)41(54)50-16-7-6-13-29(50)22-43-31/h3-5,8-12,14-15,17,19-23,29H,6-7,13,16,18,24H2,1-2H3,(H,44,52)(H,46,51)(H,45,48,53)/t29-/m0/s1
InChIKeyVEZZUVPLLAQNCX-LJAQVGFWSA-N
MW782.88 g/mol
LogP7.01
Rot. Bonds11

About 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide

2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide (PubChem CID 135351186) has the molecular formula C42H38N8O6S and a molecular weight of 782.88 g/mol. Its IUPAC name is 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide
PubChem CID135351186
Molecular FormulaC42H38N8O6S
Molecular Weight782.88 g/mol
Exact Mass782.26
IUPAC Name2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide
SMILESCOc1cc2c(cc1OCc1cccc(CC(=O)Nc3cn(C)c(C(=O)Nc4nc5cc(C(=O)Nc6ccccc6)ccc5s4)n3)c1)N=C[C@@H]1CCCCN1C2=O
InChIInChI=1S/C42H38N8O6S/c1-49-23-36(47-38(49)40(53)48-42-45-32-19-27(14-15-35(32)57-42)39(52)44-28-11-4-3-5-12-28)46-37(51)18-25-9-8-10-26(17-25)24-56-34-21-31-30(20-33(34)55-2)41(54)50-16-7-6-13-29(50)22-43-31/h3-5,8-12,14-15,17,19-23,29H,6-7,13,16,18,24H2,1-2H3,(H,44,52)(H,46,51)(H,45,48,53)/t29-/m0/s1
InChIKeyVEZZUVPLLAQNCX-LJAQVGFWSA-N
XLogP7.01
TPSA169.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.88
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide (CID 135351186) is 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide is COc1cc2c(cc1OCc1cccc(CC(=O)Nc3cn(C)c(C(=O)Nc4nc5cc(C(=O)Nc6ccccc6)ccc5s4)n3)c1)N=C[C@@H]1CCCCN1C2=O.
What is the InChIKey of 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide?
The InChIKey is VEZZUVPLLAQNCX-LJAQVGFWSA-N. The full InChI is InChI=1S/C42H38N8O6S/c1-49-23-36(47-38(49)40(53)48-42-45-32-19-27(14-15-35(32)57-42)39(52)44-28-11-4-3-5-12-28)46-37(51)18-25-9-8-10-26(17-25)24-56-34-21-31-30(20-33(34)55-2)41(54)50-16-7-6-13-29(50)22-43-31/h3-5,8-12,14-15,17,19-23,29H,6-7,13,16,18,24H2,1-2H3,(H,44,52)(H,46,51)(H,45,48,53)/t29-/m0/s1.
What are the key properties of 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide?
2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide has a molecular weight of 782.88 g/mol, XLogP of 7.01, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[3-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-N-phenyl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 135351186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).