Molecules/Daptomycin

Daptomycin

(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C72H101N17O261620.70 g/molCID 21585658

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Molecular Identity

Daptomycin

PubChem CID: 21585658

2D Structure

Properties

C₇₂H₁₀₁N₁₇O₂₆

Molecular Formula

1620.70

Molecular Weight

g/mol

1619.7104

Exact Mass

-5.1

XLogP

Drug-like (Lipinski: < 5)

702

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

3480

Complexity

SMILES

Canonical SMILES

SMILES: CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C

Isomeric SMILES

SMILES: CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C

Synonyms(20)

DAPTOMYCINCidecin103060-53-3CubicinDaptomycinumDapcinDaptomycineLY-146032Cubicin RfNWQ5N31VKKDAPZURA RTLY 146032DTXSID1041009LY146032LY-164032

Data from PubChem (NCBI)

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Molecular Structure

Daptomycin

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Source: PubChem

Drug Network

Trials and conditions connected to Daptomycin

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