tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H42ClN3O6 — CID 166010167

IUPACtert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(CN2C(=O)c3ccc(Cl)cc3N(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C35H42ClN3O6/c1-34(2,3)44-32(41)38(33(42)45-35(4,5)6)21-11-10-20-37-28-12-8-9-13-29(28)39(23-24-14-17-26(43-7)18-15-24)31(40)27-19-16-25(36)22-30(27)37/h8-9,12-19,22H,10-11,20-21,23H2,1-7H3
InChIKeySJALMAXXVLVPAB-UHFFFAOYSA-N
MW636.19 g/mol
LogP8.60
Rot. Bonds8

About tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 166010167) has the molecular formula C35H42ClN3O6 and a molecular weight of 636.19 g/mol. Its IUPAC name is tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID166010167
Molecular FormulaC35H42ClN3O6
Molecular Weight636.19 g/mol
Exact Mass635.28
IUPAC Nametert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(CN2C(=O)c3ccc(Cl)cc3N(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C35H42ClN3O6/c1-34(2,3)44-32(41)38(33(42)45-35(4,5)6)21-11-10-20-37-28-12-8-9-13-29(28)39(23-24-14-17-26(43-7)18-15-24)31(40)27-19-16-25(36)22-30(27)37/h8-9,12-19,22H,10-11,20-21,23H2,1-7H3
InChIKeySJALMAXXVLVPAB-UHFFFAOYSA-N
XLogP8.60
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.19
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 166010167) is tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(CN2C(=O)c3ccc(Cl)cc3N(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SJALMAXXVLVPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN3O6/c1-34(2,3)44-32(41)38(33(42)45-35(4,5)6)21-11-10-20-37-28-12-8-9-13-29(28)39(23-24-14-17-26(43-7)18-15-24)31(40)27-19-16-25(36)22-30(27)37/h8-9,12-19,22H,10-11,20-21,23H2,1-7H3.
What are the key properties of tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 636.19 g/mol, XLogP of 8.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 166010167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).