benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate

C41H48N8O6S — CID 71012570

IUPACbenzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate
SMILESCOc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)c3cnn(-c4ccccc4)c3CCNC(=O)OCc3ccccc3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C41H48N8O6S/c1-27-17-18-29(39(50)46-34-22-30(41(2,3)4)23-35(38(34)54-5)47-56(6,52)53)21-37(27)48(43)25-33(42)32-24-45-49(31-15-11-8-12-16-31)36(32)19-20-44-40(51)55-26-28-13-9-7-10-14-28/h7-18,21-25,47H,19-20,26,42-43H2,1-6H3,(H,44,51)(H,46,50)/b33-25-
InChIKeyKWDLQNYQOYNKFY-IVQJCJPDSA-N
MW780.95 g/mol
LogP6.22
Rot. Bonds14

About benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate

benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate (PubChem CID 71012570) has the molecular formula C41H48N8O6S and a molecular weight of 780.95 g/mol. Its IUPAC name is benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate
PubChem CID71012570
Molecular FormulaC41H48N8O6S
Molecular Weight780.95 g/mol
Exact Mass780.34
IUPAC Namebenzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate
SMILESCOc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)c3cnn(-c4ccccc4)c3CCNC(=O)OCc3ccccc3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C41H48N8O6S/c1-27-17-18-29(39(50)46-34-22-30(41(2,3)4)23-35(38(34)54-5)47-56(6,52)53)21-37(27)48(43)25-33(42)32-24-45-49(31-15-11-8-12-16-31)36(32)19-20-44-40(51)55-26-28-13-9-7-10-14-28/h7-18,21-25,47H,19-20,26,42-43H2,1-6H3,(H,44,51)(H,46,50)/b33-25-
InChIKeyKWDLQNYQOYNKFY-IVQJCJPDSA-N
XLogP6.22
TPSA195.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 56.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate with MolForge

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Related Compounds

3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110785
3-[amino-(2-amino-2-pyridin-2-ylethenyl)amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 163460928
3-[amino-[(Z)-2-amino-2-(1,3-thiazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110619
3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110641
3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110859
3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 159177756
methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate
CID 142903981
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891
[1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium
CID 163795332
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-phenylmethoxybenzamide
CID 67491415
3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 21097094
3-[amino-[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
CID 142903831

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate (CID 71012570) is benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate is COc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)c3cnn(-c4ccccc4)c3CCNC(=O)OCc3ccccc3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate?
The InChIKey is KWDLQNYQOYNKFY-IVQJCJPDSA-N. The full InChI is InChI=1S/C41H48N8O6S/c1-27-17-18-29(39(50)46-34-22-30(41(2,3)4)23-35(38(34)54-5)47-56(6,52)53)21-37(27)48(43)25-33(42)32-24-45-49(31-15-11-8-12-16-31)36(32)19-20-44-40(51)55-26-28-13-9-7-10-14-28/h7-18,21-25,47H,19-20,26,42-43H2,1-6H3,(H,44,51)(H,46,50)/b33-25-.
What are the key properties of benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate?
benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate has a molecular weight of 780.95 g/mol, XLogP of 6.22, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 71012570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).