Basic information
- CAS
94135-03-2- Standard SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O- InChIKey
CKGYLINKFIOISK-GGWFMQOSSA-N- Molecular formula
- C59H74N12O19S
- Average molar mass
- 1,287.4 g/mol
- Monoisotopic mass
- 1,286.49138935
Names & identifiers
- Preferred name
- Caerulein, 4-desulfo-10-l-phenylalanine-, 10-methyl ester
- IUPAC
- (3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Names & synonyms
Caerulein, 4-desulfo-10-l-phenylalanine-, 10-methyl ester94135-03-2EINECS 302-871-5DTXSID80240740RefChem:122618DTXCID10163231302-871-5CKGYLINKFIOISK-GGWFMQOSSA-NMethyl 5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninate
Database identifiers
- CAS
94135-03-2- PubChem CID
- 56841504
- DTXSID
DTXSID80240740- EC Number
- 302-871-5
- Nikkaji
- J368.274I
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 517 Ų
- Hydrogen bond donors
- 16
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 37
- Heavy atoms
- 91
- Formal charge
- 0
- Complexity
- 2,590
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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