tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate

C40H46N4O6 — CID 122194533

IUPACtert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
SMILESCC1=N[C@H](CC(C)C)C(=O)N(CC(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C40H46N4O6/c1-25(2)21-34-37(46)44(35-22-27(38(47)50-40(4,5)6)15-16-28(35)26(3)41-34)23-36(45)42-17-19-43(20-18-42)39(48)49-24-33-31-13-9-7-11-29(31)30-12-8-10-14-32(30)33/h7-16,22,25,33-34H,17-21,23-24H2,1-6H3/t34-/m1/s1
InChIKeyBNMITIRZCGPVSV-UUWRZZSWSA-N
MW678.83 g/mol
LogP6.31
Rot. Bonds7

About tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate

tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate (PubChem CID 122194533) has the molecular formula C40H46N4O6 and a molecular weight of 678.83 g/mol. Its IUPAC name is tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
PubChem CID122194533
Molecular FormulaC40H46N4O6
Molecular Weight678.83 g/mol
Exact Mass678.34
IUPAC Nametert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
SMILESCC1=N[C@H](CC(C)C)C(=O)N(CC(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C40H46N4O6/c1-25(2)21-34-37(46)44(35-22-27(38(47)50-40(4,5)6)15-16-28(35)26(3)41-34)23-36(45)42-17-19-43(20-18-42)39(48)49-24-33-31-13-9-7-11-29(31)30-12-8-10-14-32(30)33/h7-16,22,25,33-34H,17-21,23-24H2,1-6H3/t34-/m1/s1
InChIKeyBNMITIRZCGPVSV-UUWRZZSWSA-N
XLogP6.31
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
The IUPAC name of tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate (CID 122194533) is tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate is CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c2cc(C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
The InChIKey is BNMITIRZCGPVSV-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H46N4O6/c1-25(2)21-34-37(46)44(35-22-27(38(47)50-40(4,5)6)15-16-28(35)26(3)41-34)23-36(45)42-17-19-43(20-18-42)39(48)49-24-33-31-13-9-7-11-29(31)30-12-8-10-14-32(30)33/h7-16,22,25,33-34H,17-21,23-24H2,1-6H3/t34-/m1/s1.
What are the key properties of tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate has a molecular weight of 678.83 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate is sourced from PubChem (CID 122194533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).