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Basic information
- CAS
198904-08-4- Standard SMILES
CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nccs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C- InChIKey
JFRXBUNFYMOCOU-LTUSVDMXSA-N- Molecular formula
- C35H48N6O7S
- Average molar mass
- 696.9 g/mol
- Monoisotopic mass
- 696.33051888
Names & identifiers
- Preferred name
- methyl N-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
- IUPAC
- methyl N-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
- English name
- 1-[4-(Thiazol-2-yl)-phenyl]-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-va ly)amino]-5(S)-N-(N-methoxycarbonyl-(L)-iso-leucyl)amino-6-phenyl-2-az ahexane
- Molecular formula
- C35H48N6O7S
- Molecular weight
- 696.86
Names & synonyms
198904-08-4methyl N-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate2,5,6,10,13-Pentaazatetradecanedioic acid, 8-hydroxy-3-(1-methylethyl)-12-(1-methylpropyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-thiazolyl)phenyl)methyl)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*(R*)))-1-(4-(Thiazol-2-yl)-phenyl)-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-valy)amino)-5(S)-N-(N-methoxycarbonyl-(L)-iso-leucyl)amino-6-phenyl-2-azahexaneJFRXBUNFYMOCOU-LTUSVDMXSA-N1-[4-(Thiazol-2-yl)-phenyl]-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-valy)amino]-5(S)-N-(N-methoxycarbonyl-(L)-iso-leucyl)amino-6-phenyl-2-azahexane2,5,6,10,13-Pentaazatetradecanedioic acid, 8-hydroxy-3-(1-methylethyl)-12-(1-methylpropyl)-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-thiazolyl)phenyl]methyl]-, dimethyl ester, [3S-[3R*,8R*,9R*,12R*(R*)]]-
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 19
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- pka
- 11.03 · 11.03±0.46(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
4 records
Compound notes
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