3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene

C32H44N6O3S — CID 142903865

IUPAC3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC=CC1.CNC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)ccc1C
InChIInChI=1S/C24H34N6O3S.C8H10/c1-14-8-9-15(10-20(14)30(26)13-17(25)23(32)27-5)22(31)28-18-11-16(24(2,3)4)12-19(29-34-7)21(18)33-6;1-8-6-4-2-3-5-7-8/h8-13,29H,25-26H2,1-7H3,(H,27,32)(H,28,31);2-6H,7H2,1H3/b17-13-;
InChIKeyFWLDUTDIULMEEJ-VSORCOHTSA-N
MW592.81 g/mol
LogP5.92
Rot. Bonds8

About 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene

3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene (PubChem CID 142903865) has the molecular formula C32H44N6O3S and a molecular weight of 592.81 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene
PubChem CID142903865
Molecular FormulaC32H44N6O3S
Molecular Weight592.81 g/mol
Exact Mass592.32
IUPAC Name3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC=CC1.CNC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)ccc1C
InChIInChI=1S/C24H34N6O3S.C8H10/c1-14-8-9-15(10-20(14)30(26)13-17(25)23(32)27-5)22(31)28-18-11-16(24(2,3)4)12-19(29-34-7)21(18)33-6;1-8-6-4-2-3-5-7-8/h8-13,29H,25-26H2,1-7H3,(H,27,32)(H,28,31);2-6H,7H2,1H3/b17-13-;
InChIKeyFWLDUTDIULMEEJ-VSORCOHTSA-N
XLogP5.92
TPSA134.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 142903953
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-[(Z)-2-amino-3-[[(3E,5Z)-octa-3,5,7-trien-2-yl]amino]-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 142903799
3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110708
3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110808
3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110866
methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate
CID 142903850
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
3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
CID 146846707
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
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891
3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide
CID 143110744

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene (CID 142903865) is 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene is CC1=CC=CC=CC1.CNC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)ccc1C.
What is the InChIKey of 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene?
The InChIKey is FWLDUTDIULMEEJ-VSORCOHTSA-N. The full InChI is InChI=1S/C24H34N6O3S.C8H10/c1-14-8-9-15(10-20(14)30(26)13-17(25)23(32)27-5)22(31)28-18-11-16(24(2,3)4)12-19(29-34-7)21(18)33-6;1-8-6-4-2-3-5-7-8/h8-13,29H,25-26H2,1-7H3,(H,27,32)(H,28,31);2-6H,7H2,1H3/b17-13-;.
What are the key properties of 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene?
3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene has a molecular weight of 592.81 g/mol, XLogP of 5.92, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142903865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).