AC1MHN18

acetic acid;benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

Also Known As: C60H82N14O13.7/2C2H4O2.5/2H2O|L-Prolinamide, N(sup 2)-((phenylmethoxy)carbonyl)-L-glutaminyl)-L-tryptophyl-L-seryl-L-tyrosyl-D-prolyl-L-Leucyl-L-arginyl-N-ethyl-, acetate, hydrate (2:7:5)|Z-(Gln(sup 1)-des-His(sup 2)-D-Pro(sup 6)-des-Gly(sup 10))-LHRH ethylamide acetate hydrate|C60-H82-N14-O13.7/2C2-H4-O2.5/2H2-O|Acetic acid--N~2~-[(benzyloxy)carbonyl]-L-glutaminyl-L-tryptophyl-L-seryl-L-tyrosyl-D-prolyl-L-leucyl-N~5~-(diaminomethylidene)-N-[(2S)-1-ethylpyrrolidine-2-carbonyl]-L-ornithinamide (1/1)|acetic acid; benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

Molecular Formula	C62H86N14O15
Molecular Weight	1266.6396 g/mol
LogP	-0.0558
Topological Polar Surface Area	454.59 Ų
Hydrogen Bond Donors	14
Hydrogen Bond Acceptors	16
Rotatable Bonds	31
Exact Mass	1266.6396
Monoisotopic Mass	1266.6396
Heavy Atoms	91
Complexity	3171.0168

Chemical Identifiers

CAS Number	71033-59-5
SMILES	CCN1CCC[C@H]1C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)OCC6=CC=CC=C6.CC(=O)O