Cyclotheonamide A

Catalog Number	ACM129033041
CAS	129033-04-1
Structure
Description	Cyclotheonamide A is a serine protease inhibitor (cyclic polypeptide), which can be obtained from marine sponges of the genus Theonella.
Synonyms	Cyclo[(2S)-2-(formylamino)-β-alanyl-L-prolyl-(3S)-3-amino-6-[(aminoiminomethyl)amino]-2-oxohexanoyl-D-phenylalanyl-(2E,4S)-4-amino-5-(4-hydroxyphenyl)-2-pentenoyl]
IUPAC Name	N-[(3S,7E,9S,12R,16S,19S)-12-Benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide
Molecular Weight	731.8
Canonical SMILES	C1CC2C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC(C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N
InChI	InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
InChI Key	CDWXSPKJKIUEQF-BIXWYCRZSA-N
Purity	95%+
Complexity	1370
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Exact Mass	731.33910943
Heavy Atom Count	53
Isomeric SMILES	C1C[C@H]2C(=O)N[C@H](C(=O)C(=O)N[C@@H](C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N
Monoisotopic Mass	731.33910943
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	268 Ų