Basic information
- CAS
198903-90-1- Standard SMILES
COC(=O)N[C@@H](CSC)C(=O)NN(Cc1ccc(-c2cncs2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C- InChIKey
JLPZXFZEWVTNFC-PFWSVGDOSA-N- Molecular formula
- C34H46N6O7S2
- Average molar mass
- 714.9 g/mol
- Monoisotopic mass
- 714.28694017
Names & identifiers
- Preferred name
- 2,5,6,10,13-Pentaazatetradecanedioic acid, 12-(1,1-dimethylethyl)-8-hydroxy-3-((methylthio)methyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(5-thiazolyl)phenyl)methyl)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*))-
- IUPAC
- methyl N-[(2R)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(1,3-thiazol-5-yl)phenyl]methyl]hydrazinyl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
Names & synonyms
198903-90-12,5,6,10,13-Pentaazatetradecanedioic acid, 12-(1,1-dimethylethyl)-8-hydroxy-3-((methylthio)methyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(5-thiazolyl)phenyl)methyl)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*))-1-(4-(Thiazol-5-yl)-phenyl)-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-S-methylcysteinyl)amino)-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexane1-[4-(Thiazol-5-yl)-phenyl]-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-S-methylcysteinyl)amino]-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexane2,5,6,10,13-Pentaazatetradecanedioic acid, 12-(1,1-dimethylethyl)-8-hydroxy-3-[(methylthio)methyl]-4,11-dioxo-9-(phenylmethyl)-6-[[4-(5-thiazolyl)phenyl]methyl]-, dimethyl ester, [3S-(3R*,8R*,9R*,12R*)]-SCHEMBL6867DTXSID90173651Methyl [(5S,8S,9S,14R)-8-benzyl-5-tert-butyl-9-hydroxy-3,6,13-trioxo-11-{[4-(1,3-thiazol-5-yl)phenyl]methyl}-2-oxa-16-thia-4,7,11,12-tetraazaheptadecan-14-yl]carbamatemethyl n-[(1s)-1-[[(1s,2s)-1-benzyl-2-hydroxy-3-[[[(2r)-2-(methoxycarbonylamino)-3-methylsulfanyl-propanoyl]amino]-[(4-thiazol-5-ylphenyl)methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 225 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 19
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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