(6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C48H48N8O10S — CID 135351161

About (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

(6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 135351161) has the molecular formula C48H48N8O10S and a molecular weight of 929.02 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 135351161
• Molecular Formula: C48H48N8O10S
• Molecular Weight: 929.02 g/mol
• Exact Mass: 928.32
• IUPAC Name: (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: COc1cc2c(cc1OCc1cccc(CC(=O)Nc3cn(C)c(C(=O)Nc4nc5cc(C(=O)Nc6ccccc6)ccc5s4)n3)c1)N(C(=O)O)C(OC1CCCCO1)[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C48H48N8O10S/c1-54-26-39(52-42(54)44(59)53-47-50-33-23-30(17-18-38(33)67-47)43(58)49-31-13-4-3-5-14-31)51-40(57)22-28-11-10-12-29(21-28)27-65-37-25-35-32(24-36(37)63-2)45(60)55-19-8-6-15-34(55)46(56(35)48(61)62)66-41-16-7-9-20-64-41/h3-5,10-14,17-18,21,23-26,34,41,46H,6-9,15-16,19-20,22,27H2,1-2H3,(H,49,58)(H,51,57)(H,61,62)(H,50,53,59)/t34-,41?,46?/m0/s1
• InChIKey: KIDMFECJGPGYIK-VVXXORJTSA-N
• XLogP: 7.67
• TPSA: 215.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.02
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 135351161) is (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

What is the SMILES notation for (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is COc1cc2c(cc1OCc1cccc(CC(=O)Nc3cn(C)c(C(=O)Nc4nc5cc(C(=O)Nc6ccccc6)ccc5s4)n3)c1)N(C(=O)O)C(OC1CCCCO1)[C@@H]1CCCCN1C2=O.

What is the InChIKey of (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is KIDMFECJGPGYIK-VVXXORJTSA-N. The full InChI is InChI=1S/C48H48N8O10S/c1-54-26-39(52-42(54)44(59)53-47-50-33-23-30(17-18-38(33)67-47)43(58)49-31-13-4-3-5-14-31)51-40(57)22-28-11-10-12-29(21-28)27-65-37-25-35-32(24-36(37)63-2)45(60)55-19-8-6-15-34(55)46(56(35)48(61)62)66-41-16-7-9-20-64-41/h3-5,10-14,17-18,21,23-26,34,41,46H,6-9,15-16,19-20,22,27H2,1-2H3,(H,49,58)(H,51,57)(H,61,62)(H,50,53,59)/t34-,41?,46?/m0/s1.

What are the key properties of (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

(6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 929.02 g/mol, XLogP of 7.67, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 135351161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).