2-[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]phenyl]-1,3-benzothiazole-5-carboxamide

C42H38N8O6S — CID 135385478

IUPAC2-[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]phenyl]-1,3-benzothiazole-5-carboxamide
SMILESCOc1cc2c(cc1OCc1cccc(CC(=O)Nc3cn(C)c(C(=O)Nc4ccccc4-c4nc5cc(C(N)=O)ccc5s4)n3)c1)N=C[C@@H]1CCCCN1C2=O
InChIInChI=1S/C42H38N8O6S/c1-49-22-36(48-39(49)40(53)45-30-12-4-3-11-28(30)41-46-32-18-26(38(43)52)13-14-35(32)57-41)47-37(51)17-24-8-7-9-25(16-24)23-56-34-20-31-29(19-33(34)55-2)42(54)50-15-6-5-10-27(50)21-44-31/h3-4,7-9,11-14,16,18-22,27H,5-6,10,15,17,23H2,1-2H3,(H2,43,52)(H,45,53)(H,47,51)/t27-/m0/s1
InChIKeyNUPFZONLPFWHHJ-MHZLTWQESA-N
MW782.88 g/mol
LogP6.53
Rot. Bonds11

About 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide

2-[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]phenyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 135385478) has the molecular formula C42H38N8O6S and a molecular weight of 782.88 g/mol. Its IUPAC name is 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-[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]phenyl]-1,3-benzothiazole-5-carboxamide
PubChem CID135385478
Molecular FormulaC42H38N8O6S
Molecular Weight782.88 g/mol
Exact Mass782.26
IUPAC Name2-[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]phenyl]-1,3-benzothiazole-5-carboxamide
SMILESCOc1cc2c(cc1OCc1cccc(CC(=O)Nc3cn(C)c(C(=O)Nc4ccccc4-c4nc5cc(C(N)=O)ccc5s4)n3)c1)N=C[C@@H]1CCCCN1C2=O
InChIInChI=1S/C42H38N8O6S/c1-49-22-36(48-39(49)40(53)45-30-12-4-3-11-28(30)41-46-32-18-26(38(43)52)13-14-35(32)57-41)47-37(51)17-24-8-7-9-25(16-24)23-56-34-20-31-29(19-33(34)55-2)42(54)50-15-6-5-10-27(50)21-44-31/h3-4,7-9,11-14,16,18-22,27H,5-6,10,15,17,23H2,1-2H3,(H2,43,52)(H,45,53)(H,47,51)/t27-/m0/s1
InChIKeyNUPFZONLPFWHHJ-MHZLTWQESA-N
XLogP6.53
TPSA183.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.88
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide (CID 135385478) is 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide is COc1cc2c(cc1OCc1cccc(CC(=O)Nc3cn(C)c(C(=O)Nc4ccccc4-c4nc5cc(C(N)=O)ccc5s4)n3)c1)N=C[C@@H]1CCCCN1C2=O.
What is the InChIKey of 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is NUPFZONLPFWHHJ-MHZLTWQESA-N. The full InChI is InChI=1S/C42H38N8O6S/c1-49-22-36(48-39(49)40(53)45-30-12-4-3-11-28(30)41-46-32-18-26(38(43)52)13-14-35(32)57-41)47-37(51)17-24-8-7-9-25(16-24)23-56-34-20-31-29(19-33(34)55-2)42(54)50-15-6-5-10-27(50)21-44-31/h3-4,7-9,11-14,16,18-22,27H,5-6,10,15,17,23H2,1-2H3,(H2,43,52)(H,45,53)(H,47,51)/t27-/m0/s1.
What are the key properties of 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide?
2-[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]phenyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 782.88 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]phenyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 135385478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).