methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[[4-(2-tert-butyltetrazol-5-yl)phenyl]methyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
Basic information
- CAS
198904-21-1- Standard SMILES
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nnn(C(C)(C)C)n2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C- InChIKey
OUEPRMVTAHFWLN-GCXHJFECSA-N- Molecular formula
- C37H55N9O7
- Average molar mass
- 737.9 g/mol
- Monoisotopic mass
- 737.42244513
Names & identifiers
- Preferred name
- methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[[4-(2-tert-butyltetrazol-5-yl)phenyl]methyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
- IUPAC
- methyl N-[(2S)-1-[2-[[4-(2-tert-butyltetrazol-5-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Names & synonyms
198904-21-11-(4-(2-tert-Butyl-2H-tetrazol-5-yl)-phenyl)-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino)-5(S)-N-(N-methoxycarbonyl-(L)-valyl)amino-6-phenyl-2-azahexane1-[4-(2-tert-Butyl-2H-tetrazol-5-yl)-phenyl]-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino]-5(S)-N-(N-methoxycarbonyl-(L)-valyl)amino-6-phenyl-2-azahexane2,5,6,10,13-Pentaazatetradecanedioic acid, 3-(1,1-dimethylethyl)-6-((4-(2-(1,1-dimethylethyl)-2H-tetrazol-5-yl)phenyl)methyl)-8-hydroxy-12-(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*))-2,5,6,10,13-Pentaazatetradecanedioic acid, 3-(1,1-dimethylethyl)-6-[[4-[2-(1,1-dimethylethyl)-2H-tetrazol-5-yl]phenyl]methyl]-8-hydroxy-12-(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-, dimethyl ester, [3S-(3R*,8R*,9R*,12R*)]-SCHEMBL6891DTXSID70941754OUEPRMVTAHFWLN-GCXHJFECSA-Nmethyl N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[[4-(2-tert-butyltetrazol-5-yl)phenyl]methyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate(2S)-N-[(2S,3S)-4-(1-{[4-(2-tert-Butyl-2H-tetrazol-5-yl)phenyl]methyl}-2-[(2S)-1-hydroxy-2-{[hydroxy(methoxy)methylidene]amino}-3,3-dimethylbutylidene]hydrazin-1-yl)-3-hydroxy-1-phenylbutan-2-yl]-2-{[hydroxy(methoxy)methylidene]amino}-3-methylbutanimidic acid
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 19
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
3 records
Compound notes
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