Molecules/H-D-Lys-D-Glu-D-Ala-D-Cys(1)-D-Ala-D-Arg-D-Cys(1)-D-Glu-D-Glu-OH

H-D-Lys-D-Glu-D-Ala-D-Cys(1)-D-Ala-D-Arg-D-Cys(1)-D-Glu-D-Glu-OH

(2R)-2-[[(2R)-4-carboxy-2-[[(4S,7R,10R,13S)-13-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]amino]-7-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]butanoyl]amino]pentanedioic acid

C39H65N13O16S21036.10 g/molCID 171037434

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Molecular Identity

H-D-Lys-D-Glu-D-Ala-D-Cys(1)-D-Ala-D-Arg-D-Cys(1)-D-Glu-D-Glu-OH

PubChem CID: 171037434

2D Structure

Properties

C₃₉H₆₅N₁₃O₁₆S₂

Molecular Formula

1036.10

Molecular Weight

g/mol

1035.4114

Exact Mass

-10.6

XLogP

Drug-like (Lipinski: < 5)

549

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

1910

Complexity

SMILES

Canonical SMILES

SMILES: CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)CCCN=C(N)N

Isomeric SMILES

SMILES: C[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@H](C(=O)N1)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)O)CCCN=C(N)N

Synonyms(5)

HER-096HER096GTPL13049KVRXOEFNFNMLGK-KNHZGYGBSA-N(2R)-2-[(2R)-2-{[(4S,7R,10R,13S)-7-(3-carbamimidamidopropyl)-13-[(2R)-2-[(2R)-4-carboxy-2-[(2R)-2,6-diaminohexanamido]butanamido]propanamido]-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecan-4-yl]formamido}-4-carboxybutanamido]pentanedioic acid

Data from PubChem (NCBI)

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Molecular Structure

H-D-Lys-D-Glu-D-Ala-D-Cys(1)-D-Ala-D-Arg-D-Cys(1)-D-Glu-D-Glu-OH

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Source: PubChem

Drug Network

Trials and conditions connected to H-D-Lys-D-Glu-D-Ala-D-Cys(1)-D-Ala-D-Arg-D-Cys(1)-D-Glu-D-Glu-OH

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