(N-Nal(2)(sup 6)-NMe-Leu(sup 7))-LHRH acetate

HCID 25080997

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Basic information

CAS: 82318-08-9
Standard SMILES: CC(=O)O.CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: MVKLRWDHGOXOMO-SDJUNVRPSA-N
Molecular formula: C69H89N17O15
Average molar mass: 1,396.5 g/mol
Monoisotopic mass: 1,395.6724052

Names & identifiers

Preferred name: (N-Nal(2)(sup 6)-NMe-Leu(sup 7))-LHRH acetate
IUPAC: acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-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]-3-(4H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Names & synonyms

(N-Nal(2)(sup 6)-NMe-Leu(sup 7))-LHRH acetate82318-08-9(6-(3-(2-Naphthyl)-D-alanine)-7-(N(sup alpha)-methyleucine))-LHRH acetateDTXSID00231695Acetic acid--5-oxo-L-prolyl-3-(4H-imidazol-5-yl)-L-alanyl-L-tryptophyl-L-seryl-L-tyrosyl-3-(naphthalen-2-yl)-D-alanyl-N-methyl-L-leucyl-N~5~-(diaminomethylidene)-L-ornithyl-L-prolylglycinamide (1/1)

Database identifiers

CAS: 82318-08-9
PubChem CID: 25080997
DTXSID: DTXSID00231695

Properties

Computed structural properties

Topological polar surface area: 499 Å²
Hydrogen bond donors: 15
Hydrogen bond acceptors: 17
Rotatable bonds: 33
Heavy atoms: 101
Formal charge: 0
Complexity: 2,910

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