tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate

C26H33Cl2N5O9S — CID 18465745

IUPACtert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(O)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C26H33Cl2N5O9S/c1-26(2,3)42-20(35)12-16(21(36)24-30-17-11-13(27)10-14(28)22(17)41-24)29-23(37)18-6-5-9-32-19(34)8-7-15(25(38)33(18)32)31-43(4,39)40/h10-11,15-16,18,21,31,36H,5-9,12H2,1-4H3,(H,29,37)
InChIKeyQYDYQDHZFSODND-UHFFFAOYSA-N
MW662.55 g/mol
LogP1.83
Rot. Bonds8

About tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate

tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate (PubChem CID 18465745) has the molecular formula C26H33Cl2N5O9S and a molecular weight of 662.55 g/mol. Its IUPAC name is tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate
PubChem CID18465745
Molecular FormulaC26H33Cl2N5O9S
Molecular Weight662.55 g/mol
Exact Mass661.14
IUPAC Nametert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(O)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C26H33Cl2N5O9S/c1-26(2,3)42-20(35)12-16(21(36)24-30-17-11-13(27)10-14(28)22(17)41-24)29-23(37)18-6-5-9-32-19(34)8-7-15(25(38)33(18)32)31-43(4,39)40/h10-11,15-16,18,21,31,36H,5-9,12H2,1-4H3,(H,29,37)
InChIKeyQYDYQDHZFSODND-UHFFFAOYSA-N
XLogP1.83
TPSA188.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.55
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate?
The IUPAC name of tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate (CID 18465745) is tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate is CC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(O)c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate?
The InChIKey is QYDYQDHZFSODND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N5O9S/c1-26(2,3)42-20(35)12-16(21(36)24-30-17-11-13(27)10-14(28)22(17)41-24)29-23(37)18-6-5-9-32-19(34)8-7-15(25(38)33(18)32)31-43(4,39)40/h10-11,15-16,18,21,31,36H,5-9,12H2,1-4H3,(H,29,37).
What are the key properties of tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate?
tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate has a molecular weight of 662.55 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate is sourced from PubChem (CID 18465745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).