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

C29H40N7O4S+ — CID 143110859

IUPAC3-[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
SMILESCOc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)c3c[n+](C)c(C4CC4)[nH]3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H39N7O4S/c1-17-8-9-19(12-25(17)36(31)15-21(30)24-16-35(5)27(32-24)18-10-11-18)28(37)33-22-13-20(29(2,3)4)14-23(26(22)40-6)34-41(7,38)39/h8-9,12-16,18,34H,10-11,30-31H2,1-7H3,(H,33,37)/p+1/b21-15-
InChIKeySGAKUIZJGPZEQV-QNGOZBTKSA-O
MW582.75 g/mol
LogP3.59
Rot. Bonds9

About 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

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 (PubChem CID 143110859) has the molecular formula C29H40N7O4S+ and a molecular weight of 582.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID143110859
Molecular FormulaC29H40N7O4S+
Molecular Weight582.75 g/mol
Exact Mass582.29
IUPAC Name3-[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
SMILESCOc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)c3c[n+](C)c(C4CC4)[nH]3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H39N7O4S/c1-17-8-9-19(12-25(17)36(31)15-21(30)24-16-35(5)27(32-24)18-10-11-18)28(37)33-22-13-20(29(2,3)4)14-23(26(22)40-6)34-41(7,38)39/h8-9,12-16,18,34H,10-11,30-31H2,1-7H3,(H,33,37)/p+1/b21-15-
InChIKeySGAKUIZJGPZEQV-QNGOZBTKSA-O
XLogP3.59
TPSA159.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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-(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-(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-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110785
methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate
CID 142903981
[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
3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
CID 143110669
CID 143110873
CID 143110873
3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110718
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891
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
3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)c3c[n+](C)c(C4CC4)[nH]3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is SGAKUIZJGPZEQV-QNGOZBTKSA-O. The full InChI is InChI=1S/C29H39N7O4S/c1-17-8-9-19(12-25(17)36(31)15-21(30)24-16-35(5)27(32-24)18-10-11-18)28(37)33-22-13-20(29(2,3)4)14-23(26(22)40-6)34-41(7,38)39/h8-9,12-16,18,34H,10-11,30-31H2,1-7H3,(H,33,37)/p+1/b21-15-.
What are the key properties of 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?
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 has a molecular weight of 582.75 g/mol, XLogP of 3.59, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143110859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).