tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C51H52N4O6 — CID 174301693

IUPACtert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESC=Cc1ccccc1N1Cc2ccccc2NC(CC(=O)O)C1=O.CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2ccc3c(c2)=CCc2c4c(ccc2=3)=CCCC4)cc1
InChIInChI=1S/C32H34N2O3.C19H18N2O3/c1-32(2,3)37-31(36)34-20-22-10-8-21(9-11-22)19-33-30(35)25-14-15-27-24(18-25)13-17-28-26-7-5-4-6-23(26)12-16-29(27)28;1-2-13-7-4-6-10-17(13)21-12-14-8-3-5-9-15(14)20-16(19(21)24)11-18(22)23/h6,8-16,18H,4-5,7,17,19-20H2,1-3H3,(H,33,35)(H,34,36);2-10,16,20H,1,11-12H2,(H,22,23)
InChIKeyMAAILHXGWSHFKY-UHFFFAOYSA-N
MW817.00 g/mol
LogP7.51
Rot. Bonds9

About tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 174301693) has the molecular formula C51H52N4O6 and a molecular weight of 817.00 g/mol. Its IUPAC name is tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID174301693
Molecular FormulaC51H52N4O6
Molecular Weight817.00 g/mol
Exact Mass816.39
IUPAC Nametert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESC=Cc1ccccc1N1Cc2ccccc2NC(CC(=O)O)C1=O.CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2ccc3c(c2)=CCc2c4c(ccc2=3)=CCCC4)cc1
InChIInChI=1S/C32H34N2O3.C19H18N2O3/c1-32(2,3)37-31(36)34-20-22-10-8-21(9-11-22)19-33-30(35)25-14-15-27-24(18-25)13-17-28-26-7-5-4-6-23(26)12-16-29(27)28;1-2-13-7-4-6-10-17(13)21-12-14-8-3-5-9-15(14)20-16(19(21)24)11-18(22)23/h6,8-16,18H,4-5,7,17,19-20H2,1-3H3,(H,33,35)(H,34,36);2-10,16,20H,1,11-12H2,(H,22,23)
InChIKeyMAAILHXGWSHFKY-UHFFFAOYSA-N
XLogP7.51
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid with MolForge

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Related Compounds

2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide
CID 174341621
7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 174409702
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20871404
2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57294253
2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 23297768
tert-butyl N-[[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylcarbamoyl)phenyl]methyl]carbamate
CID 46578833
tert-butyl N-[5-(benzylcarbamoyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 22719645
2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 54356220
tert-butyl N-[[1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]carbamate
CID 141205583
2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 19048788
2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 19932459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 174301693) is tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is C=Cc1ccccc1N1Cc2ccccc2NC(CC(=O)O)C1=O.CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2ccc3c(c2)=CCc2c4c(ccc2=3)=CCCC4)cc1.
What is the InChIKey of tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is MAAILHXGWSHFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3.C19H18N2O3/c1-32(2,3)37-31(36)34-20-22-10-8-21(9-11-22)19-33-30(35)25-14-15-27-24(18-25)13-17-28-26-7-5-4-6-23(26)12-16-29(27)28;1-2-13-7-4-6-10-17(13)21-12-14-8-3-5-9-15(14)20-16(19(21)24)11-18(22)23/h6,8-16,18H,4-5,7,17,19-20H2,1-3H3,(H,33,35)(H,34,36);2-10,16,20H,1,11-12H2,(H,22,23).
What are the key properties of tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 817.00 g/mol, XLogP of 7.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(8,9,10,11-tetrahydrochrysene-2-carbonylamino)methyl]phenyl]methyl]carbamate;2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 174301693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).