B 4146
Basic information
- CAS
103433-42-7- Standard SMILES
C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C(=O)[C@@H](N)C(c1cccs1)c1cccs1)[C@@](CCCN=C(N)N)(C(=O)OC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N- InChIKey
AQHOAWGFFNLKGK-MHTRQXILSA-N- Molecular formula
- C50H71N15O12S2
- Average molar mass
- 1,138.3 g/mol
- Monoisotopic mass
- 1,137.48480511
Overview
bradykinin inhibitor; RN given refers to (L-Pro-L-Ala-D-Phe-L-Ala)-isomer
Names & identifiers
- Preferred name
- B 4146
- IUPAC
- [2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl] (2R)-2-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3,3-dithiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate
- English name
- B 4146
- Molecular formula
- C50H71N15O12S2
- Molecular weight
- 0
Names & synonyms
103433-42-7B 4146DTXSID90145853Arg-pro-hyp-gly-thi-ser-phe-thi-arg-OHB4146B4147B-4146B-4147Arginyl-prolyl-4-hydroxyprolyl-glycyl-beta-(2-thienyl)alanyl-seryl-phenylalanyl-beta-(2-thienyl)alanyl-arginine trifluoroacetic acidRefChem:116181DTXCID7068344[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl] (2R)-2-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3,3-dithiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate
Show more names
D-Arg-L-Pro-L-t4Hyp-Gly-3-(2-Thienyl)-L-Ala-L-Ser-D-Phe-3-(2-thienyl)-L-Ala-L-Arg-OH[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl] (2R)-2-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3,3-dithiophen-2-yl-propanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
Properties
Computed structural properties
- XLogP
- -3.5
- Topological polar surface area
- 521 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 30
- Heavy atoms
- 79
- Formal charge
- 0
- Complexity
- 2,200
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Compound notes
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