Terrelumamide A

CAS	1802497-05-7
Description	Terrelumamide A is isolated from the culture broth of the marine-derived fungus Aspergillus terreus.
Synonyms	2-[[(2S,3R)-3-Hydroxy-1-oxo-2-[[(1,2,3,4-tetrahydro-1-methyl-2,4-dioxo-6-pteridinyl)carbonyl]amino]butyl]amino]-benzoic acid, methyl ester
IUPAC Name	Methyl 2-[[(2S,3R)-3-hydroxy-2-[(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridine-6-carbonyl)amino]butanoyl]amino]benzoate
Molecular Weight	462.5
Canonical SMILES	CC(C(C(=O)NC1=CC=CC=C1C(=O)OC)NC(=O)C2CNC3C(N2)C(=O)NC(=O)N3C)O
InChI	InChI=1S/C20H26N6O7/c1-9(27)13(17(29)23-11-7-5-4-6-10(11)19(31)33-3)24-16(28)12-8-21-15-14(22-12)18(30)25-20(32)26(15)2/h4-7,9,12-15,21-22,27H,8H2,1-3H3,(H,23,29)(H,24,28)(H,25,30,32)/t9-,12,13+,14,15/m1/s1
InChI Key	YWQHNNYYRGAPSS-DVWJPESASA-N
Purity	95%+
Complexity	808
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Exact Mass	462.18629719
Heavy Atom Count	33
Isomeric SMILES	C[C@H]([C@@H](C(=O)NC1=CC=CC=C1C(=O)OC)NC(=O)C2CNC3C(N2)C(=O)NC(=O)N3C)O
Monoisotopic Mass	462.18629719
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	178 Ų