tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate

C34H44Cl2N2O6 — CID 159002078

IUPACtert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate
SMILESCOc1ccc(OCC2CCN(C(CCC(=O)OC(C)(C)C)C(=O)CCc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]3C[C@@H](C)CN23)cc1
InChIInChI=1S/C34H44Cl2N2O6/c1-22-18-30-33(41)37(17-16-24(38(30)20-22)21-43-26-10-8-25(42-5)9-11-26)29(13-15-32(40)44-34(2,3)4)31(39)14-7-23-6-12-27(35)28(36)19-23/h6,8-12,19,22,24,29-30H,7,13-18,20-21H2,1-5H3/t22-,24?,29?,30+/m1/s1
InChIKeyXUCGPVBJLYTJNI-NZASEDTGSA-N
MW647.64 g/mol
LogP6.38
Rot. Bonds12

About tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate

tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate (PubChem CID 159002078) has the molecular formula C34H44Cl2N2O6 and a molecular weight of 647.64 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate
PubChem CID159002078
Molecular FormulaC34H44Cl2N2O6
Molecular Weight647.64 g/mol
Exact Mass646.26
IUPAC Nametert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate
SMILESCOc1ccc(OCC2CCN(C(CCC(=O)OC(C)(C)C)C(=O)CCc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]3C[C@@H](C)CN23)cc1
InChIInChI=1S/C34H44Cl2N2O6/c1-22-18-30-33(41)37(17-16-24(38(30)20-22)21-43-26-10-8-25(42-5)9-11-26)29(13-15-32(40)44-34(2,3)4)31(39)14-7-23-6-12-27(35)28(36)19-23/h6,8-12,19,22,24,29-30H,7,13-18,20-21H2,1-5H3/t22-,24?,29?,30+/m1/s1
InChIKeyXUCGPVBJLYTJNI-NZASEDTGSA-N
XLogP6.38
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate?
The IUPAC name of tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate (CID 159002078) is tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate.
What is the SMILES notation for tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate?
The canonical SMILES for tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate is COc1ccc(OCC2CCN(C(CCC(=O)OC(C)(C)C)C(=O)CCc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]3C[C@@H](C)CN23)cc1.
What is the InChIKey of tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate?
The InChIKey is XUCGPVBJLYTJNI-NZASEDTGSA-N. The full InChI is InChI=1S/C34H44Cl2N2O6/c1-22-18-30-33(41)37(17-16-24(38(30)20-22)21-43-26-10-8-25(42-5)9-11-26)29(13-15-32(40)44-34(2,3)4)31(39)14-7-23-6-12-27(35)28(36)19-23/h6,8-12,19,22,24,29-30H,7,13-18,20-21H2,1-5H3/t22-,24?,29?,30+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate?
tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate has a molecular weight of 647.64 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate is sourced from PubChem (CID 159002078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).