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

C31H42N6O3S — CID 142903799

IUPAC3-[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
SMILESC=C/C=C\C=C\C(C)NC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)ccc1C
InChIInChI=1S/C31H42N6O3S/c1-9-10-11-12-13-21(3)34-30(39)24(32)19-37(33)27-16-22(15-14-20(27)2)29(38)35-25-17-23(31(4,5)6)18-26(36-41-8)28(25)40-7/h9-19,21,36H,1,32-33H2,2-8H3,(H,34,39)(H,35,38)/b11-10-,13-12+,24-19-
InChIKeyJZGMEELZSWSXIG-OHCHHCKDSA-N
MW578.78 g/mol
LogP5.53
Rot. Bonds12

About 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

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 (PubChem CID 142903799) has the molecular formula C31H42N6O3S and a molecular weight of 578.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID142903799
Molecular FormulaC31H42N6O3S
Molecular Weight578.78 g/mol
Exact Mass578.30
IUPAC Name3-[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
SMILESC=C/C=C\C=C\C(C)NC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)ccc1C
InChIInChI=1S/C31H42N6O3S/c1-9-10-11-12-13-21(3)34-30(39)24(32)19-37(33)27-16-22(15-14-20(27)2)29(38)35-25-17-23(31(4,5)6)18-26(36-41-8)28(25)40-7/h9-19,21,36H,1,32-33H2,2-8H3,(H,34,39)(H,35,38)/b11-10-,13-12+,24-19-
InChIKeyJZGMEELZSWSXIG-OHCHHCKDSA-N
XLogP5.53
TPSA134.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 55.53
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': 'polyene', '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)-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)-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
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-[(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-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-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-[(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-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891
methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate
CID 142903981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\C=C\C(C)NC(=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-[[(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?
The InChIKey is JZGMEELZSWSXIG-OHCHHCKDSA-N. The full InChI is InChI=1S/C31H42N6O3S/c1-9-10-11-12-13-21(3)34-30(39)24(32)19-37(33)27-16-22(15-14-20(27)2)29(38)35-25-17-23(31(4,5)6)18-26(36-41-8)28(25)40-7/h9-19,21,36H,1,32-33H2,2-8H3,(H,34,39)(H,35,38)/b11-10-,13-12+,24-19-.
What are the key properties of 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?
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 has a molecular weight of 578.78 g/mol, XLogP of 5.53, 12 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-[[(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 is sourced from PubChem (CID 142903799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).