Molecules/Surotomycin

Surotomycin

(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]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

C77H101N17O261680.70 g/molCID 46700778

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Molecular Identity

Surotomycin

PubChem CID: 46700778

2D Structure

Properties

C₇₇H₁₀₁N₁₇O₂₆

Molecular Formula

1680.70

Molecular Weight

g/mol

1679.7104

Exact Mass

-4

XLogP

Drug-like (Lipinski: < 5)

702

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

3730

Complexity

SMILES

Canonical SMILES

SMILES: CCCCCC1=CC=C(C=C1)C(=CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC4C(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)CNC4=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C5=CC=CC=C5N)C)C

Isomeric SMILES

SMILES: CCCCCC1=CC=C(C=C1)/C(=C/C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]4[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)CNC4=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C5=CC=CC=C5N)C)/C

Synonyms(20)

Surotomycin1233389-51-9CB-183,315CB-183315ON0N776N05DTXSID60153980SurotomicinaSurotomycinesurotomycinumRefChem:890065DTXCID4076471Cb-183, 315Surotomycin [USAN:INN]UNII-ON0N776N05CB 183315

Data from PubChem (NCBI)

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Molecular Structure

Surotomycin

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Source: PubChem

Drug Network

Trials and conditions connected to Surotomycin

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