methyl 2-[3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate

Update Time: 2025-04-25 16:33:36

	Common Name	methyl 2-[3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate	English Name	methyl 2-[3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate
	CAS NO.	N/A	Molecular Weight	522.7
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₃₀H₄₂N₄O₄	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	methyl 2-[3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate

Molecular Formula	C30H42N4O4
Molecular Weight	522.7
Exact Mass	522.32060583
LogP	5.00
Standard SMILES	COC(=O)C(Cc1cnc[nH]1)NC(=O)CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
Canonical SMILES	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NCCC(=O)NC(CC2=CN=CN2)C(=O)OC)C)C
Isomeric SMILES	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NCCC(=O)NC(CC2=CN=CN2)C(=O)OC)/C)/C
Standard InChI Identifier	InChI=1S/C30H42N4O4/c1-21(12-13-25-23(3)11-8-15-30(25,4)5)9-7-10-22(2)17-28(36)32-16-14-27(35)34-26(29(37)38-6)18-24-19-31-20-33-24/h7,9-10,12-13,17,19-20,26H,8,11,14-16,18H2,1-6H3,(H,31,33)(H,32,36)(H,34,35)/b10-7+,13-12+,21-9+,22-17+
Standard InChI Key	IJSVARLBVHEKPQ-OPVXMVFYSA-N
Compound Complexity	1000.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：3 Rotatable Bond Count：13 Heavy Atom Count：38 Total Chiral Atom Count：1 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：1 Total Chiral Bond Count：4 Defined Chiral Bond Count：4 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：522.32060583