Molecules/Selepressin

Selepressin

(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-10-(4-amino-4-oxobutyl)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

C46H73N13O11S21048.30 g/molCID 53330936

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Molecular Identity

Selepressin

PubChem CID: 53330936

2D Structure

Properties

C₄₆H₇₃N₁₃O₁₁S₂

Molecular Formula

1048.30

Molecular Weight

g/mol

1047.4994

Exact Mass

-2.5

XLogP

Drug-like (Lipinski: < 5)

442

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

1910

Complexity

SMILES

Canonical SMILES

SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCCC3C(=O)NC(CCCNC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCCC(=O)N

Isomeric SMILES

SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCCC(=O)N

Synonyms(20)

SELEPRESSINFe202158Fe 202158Selepressin [USAN:INN]Selepressin [INN]UNII-8P2T76M0SJselepresinaselepressine8P2T76M0SJFE-202158(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-10-(4-amino-4-oxobutyl)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamideSELEPRESSIN [USAN]SELEPRESSIN [WHO-DD]Glycinamide, L-cysteinyl-L-phenylalanyl-L-isoleucyl-6-oxo-L-lysyl-L-asparaginyl-L-cysteinyl-L-prolyl-n5-(1-methylethyl)-L-ornithyl-, cyclic (1-6)-disulfideDTXSID90236538

Data from PubChem (NCBI)

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Molecular Structure

Selepressin

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Source: PubChem

Drug Network

Trials and conditions connected to Selepressin

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